REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hph_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEQDAKA APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGIIQG DLIAKHWAAN QGWDLNKDGQ IQFVLLKGEP DATA SEQUENCE GHPDAEARTT YVIKELNDKG IKTEQLQLDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAL DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLADGKGAAD GTNWKIDNKV VRVPYVGVDK DATA SEQUENCE DNLAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N 1.695 122.097 120.400 0.004 0.000 2.414 2 D HA 0.402 5.042 4.640 0.001 0.000 0.242 2 D C 0.271 176.572 176.300 0.002 0.000 1.129 2 D CA 1.246 55.250 54.000 0.006 0.000 0.885 2 D CB 0.926 41.733 40.800 0.011 0.000 1.198 2 D HN 0.168 nan 8.370 nan 0.000 0.437 3 T N 3.400 117.954 114.554 -0.001 0.000 2.744 3 T HA 0.333 4.684 4.350 0.001 0.000 0.291 3 T C 0.486 175.181 174.700 -0.007 0.000 0.957 3 T CA -0.586 61.507 62.100 -0.012 0.000 1.002 3 T CB 0.651 69.502 68.868 -0.030 0.000 0.919 3 T HN 0.061 nan 8.240 nan 0.000 0.468 4 R N 3.005 123.500 120.500 -0.008 0.000 2.312 4 R HA 0.587 4.927 4.340 0.001 0.000 0.311 4 R C -0.493 175.799 176.300 -0.013 0.000 1.004 4 R CA -0.509 55.591 56.100 -0.000 0.000 0.902 4 R CB 1.098 31.401 30.300 0.005 0.000 1.073 4 R HN 0.561 nan 8.270 nan 0.000 0.457 5 I N 1.385 121.950 120.570 -0.007 0.000 2.466 5 I HA 0.293 4.463 4.170 0.001 0.000 0.289 5 I C 0.457 176.578 176.117 0.007 0.000 1.026 5 I CA -0.761 60.525 61.300 -0.023 0.000 1.078 5 I CB 2.247 40.209 38.000 -0.064 0.000 1.249 5 I HN 0.648 nan 8.210 nan 0.000 0.429 6 G N 5.515 114.320 108.800 0.008 0.000 2.356 6 G HA2 0.576 4.537 3.960 0.001 0.000 0.298 6 G HA3 0.576 4.537 3.960 0.001 0.000 0.298 6 G C -0.761 174.169 174.900 0.051 0.000 1.145 6 G CA -0.231 44.888 45.100 0.031 0.000 0.850 6 G HN 0.341 nan 8.290 nan 0.000 0.487 7 V N 1.678 121.644 119.914 0.086 0.000 2.638 7 V HA 0.658 4.779 4.120 0.001 0.000 0.306 7 V C 0.137 176.336 176.094 0.174 0.000 1.052 7 V CA -0.766 61.621 62.300 0.144 0.000 0.885 7 V CB 1.949 33.859 31.823 0.145 0.000 0.999 7 V HN 1.056 nan 8.190 nan 0.000 0.424 8 T N 2.923 117.601 114.554 0.207 0.000 2.807 8 T HA 0.752 5.103 4.350 0.001 0.000 0.279 8 T C -0.792 174.030 174.700 0.204 0.000 0.993 8 T CA -0.650 61.561 62.100 0.184 0.000 0.970 8 T CB 1.461 70.407 68.868 0.129 0.000 0.950 8 T HN 0.284 nan 8.240 nan 0.000 0.441 9 I N 4.607 125.317 120.570 0.232 0.000 2.377 9 I HA 0.219 4.390 4.170 0.001 0.000 0.293 9 I C 1.139 177.369 176.117 0.187 0.000 0.987 9 I CA -1.197 60.222 61.300 0.198 0.000 1.185 9 I CB 1.338 39.473 38.000 0.224 0.000 1.341 9 I HN 0.961 nan 8.210 nan 0.000 0.455 10 Y N 5.544 125.875 120.300 0.051 0.000 2.274 10 Y HA 0.015 4.565 4.550 0.001 0.000 0.290 10 Y C 0.642 176.606 175.900 0.107 0.000 1.145 10 Y CA 0.893 59.034 58.100 0.068 0.000 1.203 10 Y CB 0.151 38.642 38.460 0.053 0.000 0.984 10 Y HN 0.563 nan 8.280 nan 0.000 0.533 11 K N -0.990 119.061 120.400 -0.581 0.000 2.635 11 K HA 0.118 4.438 4.320 0.001 0.000 0.266 11 K C -1.121 175.376 176.600 -0.172 0.000 1.033 11 K CA -0.689 55.304 56.287 -0.490 0.000 0.919 11 K CB 0.360 32.275 32.500 -0.974 0.000 1.289 11 K HN -0.032 nan 8.250 nan 0.000 0.463 12 Y N 1.384 121.575 120.300 -0.183 0.000 2.421 12 Y HA -0.128 4.423 4.550 0.001 0.000 0.292 12 Y C 1.606 177.449 175.900 -0.095 0.000 1.136 12 Y CA 1.232 59.267 58.100 -0.108 0.000 1.255 12 Y CB 0.076 38.499 38.460 -0.062 0.000 0.991 12 Y HN 0.730 nan 8.280 nan 0.000 0.552 13 D N 0.025 120.452 120.400 0.045 0.000 2.371 13 D HA -0.114 4.526 4.640 0.001 0.000 0.221 13 D C 0.112 176.413 176.300 0.001 0.000 0.986 13 D CA 0.284 54.294 54.000 0.017 0.000 0.899 13 D CB -0.328 40.478 40.800 0.010 0.000 0.902 13 D HN 0.236 nan 8.370 nan 0.000 0.530 14 D N -0.001 120.371 120.400 -0.046 0.000 2.371 14 D HA -0.043 4.598 4.640 0.001 0.000 0.256 14 D C 0.725 177.053 176.300 0.046 0.000 1.193 14 D CA -0.184 53.828 54.000 0.021 0.000 0.881 14 D CB 0.653 41.462 40.800 0.015 0.000 1.143 14 D HN -0.017 nan 8.370 nan 0.000 0.473 15 N N 3.197 121.948 118.700 0.084 0.000 2.069 15 N HA -0.197 4.543 4.740 0.001 0.000 0.191 15 N C 1.279 176.838 175.510 0.082 0.000 1.031 15 N CA 1.075 54.170 53.050 0.075 0.000 0.852 15 N CB -0.324 38.222 38.487 0.098 0.000 1.018 15 N HN 0.508 nan 8.380 nan 0.000 0.423 16 F N 0.868 120.810 119.950 -0.013 0.000 2.146 16 F HA -0.005 4.522 4.527 0.001 0.000 0.298 16 F C 1.980 177.772 175.800 -0.014 0.000 1.096 16 F CA 1.114 59.102 58.000 -0.021 0.000 1.275 16 F CB -0.076 38.892 39.000 -0.052 0.000 1.008 16 F HN -0.068 nan 8.300 nan 0.000 0.480 17 M N -0.476 119.098 119.600 -0.042 0.000 2.374 17 M HA -0.117 4.363 4.480 0.001 0.000 0.264 17 M C 2.493 178.668 176.300 -0.209 0.000 1.067 17 M CA 1.148 56.372 55.300 -0.125 0.000 1.103 17 M CB -1.659 30.985 32.600 0.073 0.000 1.402 17 M HN 0.278 nan 8.290 nan 0.000 0.444 18 S N 0.388 115.981 115.700 -0.179 0.000 2.368 18 S HA -0.092 4.378 4.470 0.001 0.000 0.225 18 S C 1.988 176.452 174.600 -0.226 0.000 1.030 18 S CA 1.304 59.378 58.200 -0.209 0.000 0.999 18 S CB -0.081 63.048 63.200 -0.119 0.000 0.844 18 S HN 0.271 nan 8.310 nan 0.000 0.459 19 V N 1.503 121.273 119.914 -0.240 0.000 2.343 19 V HA -0.133 3.988 4.120 0.001 0.000 0.247 19 V C 2.475 178.394 176.094 -0.291 0.000 1.051 19 V CA 1.851 64.003 62.300 -0.246 0.000 1.036 19 V CB -0.806 30.866 31.823 -0.253 0.000 0.654 19 V HN 0.427 nan 8.190 nan 0.000 0.451 20 V N 0.175 119.845 119.914 -0.406 0.000 2.343 20 V HA -0.229 3.892 4.120 0.001 0.000 0.247 20 V C 2.674 178.660 176.094 -0.181 0.000 1.051 20 V CA 2.132 64.255 62.300 -0.295 0.000 1.036 20 V CB -0.878 30.784 31.823 -0.268 0.000 0.654 20 V HN 0.475 nan 8.190 nan 0.000 0.451 21 R N 0.978 121.362 120.500 -0.195 0.000 2.083 21 R HA -0.207 4.134 4.340 0.001 0.000 0.237 21 R C 2.271 178.454 176.300 -0.195 0.000 1.137 21 R CA 2.051 58.023 56.100 -0.213 0.000 0.951 21 R CB -0.389 29.646 30.300 -0.440 0.000 0.851 21 R HN 0.501 nan 8.270 nan 0.000 0.434 22 K N -0.221 120.061 120.400 -0.197 0.000 2.097 22 K HA -0.040 4.280 4.320 0.001 0.000 0.205 22 K C 2.141 178.659 176.600 -0.137 0.000 1.050 22 K CA 1.333 57.530 56.287 -0.150 0.000 0.938 22 K CB -0.145 32.277 32.500 -0.129 0.000 0.718 22 K HN 0.235 nan 8.250 nan 0.000 0.442 23 A N 1.412 124.144 122.820 -0.147 0.000 1.898 23 A HA -0.118 4.202 4.320 0.001 0.000 0.216 23 A C 2.100 179.586 177.584 -0.163 0.000 1.181 23 A CA 1.156 53.110 52.037 -0.139 0.000 0.620 23 A CB -0.534 18.388 19.000 -0.131 0.000 0.819 23 A HN 0.161 nan 8.150 nan 0.000 0.442 24 I N -0.403 120.067 120.570 -0.166 0.000 2.286 24 I HA -0.265 3.906 4.170 0.001 0.000 0.248 24 I C 2.439 178.426 176.117 -0.217 0.000 1.115 24 I CA 1.582 62.773 61.300 -0.183 0.000 1.392 24 I CB -0.390 37.526 38.000 -0.141 0.000 1.065 24 I HN 0.438 nan 8.210 nan 0.000 0.418 25 E N 0.122 120.227 120.200 -0.160 0.000 2.150 25 E HA -0.216 4.135 4.350 0.001 0.000 0.193 25 E C 2.221 178.714 176.600 -0.178 0.000 0.985 25 E CA 0.707 57.023 56.400 -0.141 0.000 0.814 25 E CB 0.020 29.666 29.700 -0.089 0.000 0.752 25 E HN 0.430 nan 8.360 nan 0.000 0.466 26 Q N 0.728 120.422 119.800 -0.176 0.000 2.119 26 Q HA -0.155 4.186 4.340 0.001 0.000 0.201 26 Q C 1.682 177.533 176.000 -0.248 0.000 0.972 26 Q CA 1.045 56.746 55.803 -0.170 0.000 0.847 26 Q CB -0.111 28.549 28.738 -0.130 0.000 0.903 26 Q HN 0.347 nan 8.270 nan 0.000 0.433 27 D N 0.389 120.575 120.400 -0.357 0.000 2.123 27 D HA -0.131 4.509 4.640 0.001 0.000 0.196 27 D C 1.690 177.462 176.300 -0.881 0.000 0.992 27 D CA 1.369 55.021 54.000 -0.580 0.000 0.833 27 D CB 0.065 40.438 40.800 -0.712 0.000 0.954 27 D HN 0.213 nan 8.370 nan 0.000 0.455 28 A N 1.197 123.497 122.820 -0.867 0.000 1.930 28 A HA -0.188 4.132 4.320 0.001 0.000 0.217 28 A C 2.085 179.528 177.584 -0.234 0.000 1.175 28 A CA 1.467 53.160 52.037 -0.574 0.000 0.627 28 A CB -0.466 18.412 19.000 -0.204 0.000 0.815 28 A HN 0.123 nan 8.150 nan 0.000 0.443 29 K N -0.166 120.115 120.400 -0.198 0.000 2.113 29 K HA -0.152 4.169 4.320 0.001 0.000 0.208 29 K C 1.734 178.278 176.600 -0.093 0.000 1.047 29 K CA 1.346 57.567 56.287 -0.111 0.000 0.928 29 K CB -0.274 32.166 32.500 -0.100 0.000 0.716 29 K HN 0.402 nan 8.250 nan 0.000 0.446 30 A N -0.086 122.654 122.820 -0.133 0.000 2.238 30 A HA 0.240 4.560 4.320 0.001 0.000 0.208 30 A C 0.694 178.259 177.584 -0.030 0.000 1.177 30 A CA 0.624 52.611 52.037 -0.083 0.000 0.804 30 A CB 0.054 18.996 19.000 -0.098 0.000 0.823 30 A HN 0.293 nan 8.150 nan 0.000 0.482 31 A N 0.658 123.475 122.820 -0.005 0.000 2.786 31 A HA 0.602 4.923 4.320 0.001 0.000 0.346 31 A C -1.519 176.109 177.584 0.073 0.000 1.265 31 A CA -1.285 50.810 52.037 0.098 0.000 0.858 31 A CB 0.482 19.668 19.000 0.310 0.000 1.118 31 A HN 0.142 nan 8.150 nan 0.000 0.482 32 P HA -0.171 nan 4.420 nan 0.000 0.221 32 P C 0.579 177.898 177.300 0.032 0.000 1.145 32 P CA 1.332 64.447 63.100 0.025 0.000 0.795 32 P CB 0.149 31.857 31.700 0.013 0.000 0.775 33 D N -0.898 119.526 120.400 0.040 0.000 2.355 33 D HA -0.003 4.638 4.640 0.001 0.000 0.218 33 D C 0.484 176.806 176.300 0.037 0.000 1.004 33 D CA 0.219 54.237 54.000 0.031 0.000 0.880 33 D CB -0.171 40.642 40.800 0.023 0.000 0.911 33 D HN 0.040 nan 8.370 nan 0.000 0.528 34 V N 0.564 120.520 119.914 0.069 0.000 2.581 34 V HA 0.277 4.398 4.120 0.001 0.000 0.303 34 V C -0.314 175.831 176.094 0.085 0.000 1.041 34 V CA -0.799 61.550 62.300 0.082 0.000 0.907 34 V CB 1.961 33.878 31.823 0.158 0.000 0.994 34 V HN -0.018 nan 8.190 nan 0.000 0.442 35 Q N 3.969 123.807 119.800 0.063 0.000 2.333 35 Q HA 0.591 4.931 4.340 0.001 0.000 0.268 35 Q C -1.313 174.726 176.000 0.066 0.000 1.007 35 Q CA -0.493 55.344 55.803 0.056 0.000 0.810 35 Q CB 2.524 31.282 28.738 0.034 0.000 1.264 35 Q HN 0.585 nan 8.270 nan 0.000 0.452 36 L N 3.356 124.628 121.223 0.081 0.000 2.292 36 L HA 0.353 4.693 4.340 0.001 0.000 0.284 36 L C -0.690 176.216 176.870 0.060 0.000 1.065 36 L CA -0.807 54.082 54.840 0.081 0.000 0.806 36 L CB 0.646 42.764 42.059 0.099 0.000 1.175 36 L HN 0.401 nan 8.230 nan 0.000 0.431 37 L N 4.461 125.717 121.223 0.056 0.000 2.297 37 L HA 0.400 4.740 4.340 0.001 0.000 0.277 37 L C -0.081 176.832 176.870 0.072 0.000 1.040 37 L CA 0.180 55.051 54.840 0.052 0.000 0.867 37 L CB 1.127 43.209 42.059 0.038 0.000 1.244 37 L HN 0.543 nan 8.230 nan 0.000 0.433 38 M N 3.368 123.022 119.600 0.090 0.000 2.209 38 M HA 0.450 4.930 4.480 0.001 0.000 0.355 38 M C -0.868 175.514 176.300 0.137 0.000 1.171 38 M CA 0.218 55.603 55.300 0.143 0.000 1.069 38 M CB 0.696 33.403 32.600 0.180 0.000 1.622 38 M HN 0.427 nan 8.290 nan 0.000 0.459 39 N N 2.196 120.990 118.700 0.157 0.000 2.258 39 N HA 0.332 5.072 4.740 0.001 0.000 0.299 39 N C -1.952 173.612 175.510 0.090 0.000 1.047 39 N CA -0.750 52.343 53.050 0.071 0.000 0.814 39 N CB 1.465 39.987 38.487 0.059 0.000 1.413 39 N HN 0.508 nan 8.380 nan 0.000 0.478 40 D N 0.084 120.364 120.400 -0.200 0.000 2.347 40 D HA 0.233 4.873 4.640 0.001 0.000 0.235 40 D C -0.035 176.209 176.300 -0.094 0.000 1.149 40 D CA -0.101 53.735 54.000 -0.273 0.000 0.850 40 D CB 0.726 41.051 40.800 -0.791 0.000 1.061 40 D HN 0.367 nan 8.370 nan 0.000 0.487 41 S N 2.632 118.339 115.700 0.011 0.000 2.603 41 S HA -0.065 4.405 4.470 0.001 0.000 0.220 41 S C 0.580 175.186 174.600 0.009 0.000 0.967 41 S CA -0.024 58.193 58.200 0.028 0.000 0.920 41 S CB -0.226 63.026 63.200 0.087 0.000 0.773 41 S HN 0.674 nan 8.310 nan 0.000 0.529 42 Q N 0.991 120.771 119.800 -0.032 0.000 2.457 42 Q HA -0.237 4.104 4.340 0.001 0.000 0.283 42 Q C -0.079 175.925 176.000 0.005 0.000 1.234 42 Q CA 0.385 56.168 55.803 -0.034 0.000 0.877 42 Q CB -1.940 26.777 28.738 -0.035 0.000 1.250 42 Q HN 0.487 nan 8.270 nan 0.000 0.481 43 N N 0.351 119.065 118.700 0.023 0.000 2.735 43 N HA -0.168 4.572 4.740 0.001 0.000 0.248 43 N C -1.688 173.901 175.510 0.131 0.000 1.083 43 N CA 1.682 54.808 53.050 0.125 0.000 0.703 43 N CB -0.299 38.253 38.487 0.108 0.000 1.005 43 N HN 0.579 nan 8.380 nan 0.000 0.550 44 D N -0.286 120.178 120.400 0.107 0.000 2.479 44 D HA 0.227 4.867 4.640 0.001 0.000 0.246 44 D C 0.816 177.165 176.300 0.083 0.000 1.336 44 D CA -0.394 53.655 54.000 0.082 0.000 0.967 44 D CB 1.291 42.121 40.800 0.051 0.000 1.275 44 D HN 0.145 nan 8.370 nan 0.000 0.577 45 Q N 1.741 121.591 119.800 0.085 0.000 2.181 45 Q HA -0.095 4.245 4.340 0.001 0.000 0.205 45 Q C 1.297 177.331 176.000 0.058 0.000 0.980 45 Q CA 1.745 57.594 55.803 0.076 0.000 0.862 45 Q CB 0.086 28.864 28.738 0.066 0.000 0.905 45 Q HN 0.383 nan 8.270 nan 0.000 0.429 46 S N 0.069 115.797 115.700 0.046 0.000 2.368 46 S HA -0.127 4.343 4.470 0.001 0.000 0.225 46 S C 1.646 176.266 174.600 0.033 0.000 1.030 46 S CA 1.343 59.564 58.200 0.035 0.000 0.999 46 S CB -0.150 63.067 63.200 0.028 0.000 0.844 46 S HN 0.409 nan 8.310 nan 0.000 0.459 47 K N 1.074 121.494 120.400 0.035 0.000 2.057 47 K HA -0.145 4.175 4.320 0.001 0.000 0.207 47 K C 2.451 179.072 176.600 0.035 0.000 1.049 47 K CA 1.233 57.536 56.287 0.028 0.000 0.931 47 K CB -0.193 32.320 32.500 0.022 0.000 0.714 47 K HN 0.370 nan 8.250 nan 0.000 0.440 48 Q N 1.016 120.847 119.800 0.052 0.000 2.084 48 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 48 Q C 1.672 177.705 176.000 0.055 0.000 0.978 48 Q CA 1.486 57.326 55.803 0.062 0.000 0.844 48 Q CB 0.079 28.870 28.738 0.087 0.000 0.898 48 Q HN 0.234 nan 8.270 nan 0.000 0.426 49 N N 0.949 119.680 118.700 0.051 0.000 2.104 49 N HA -0.150 4.590 4.740 0.001 0.000 0.190 49 N C 1.207 176.736 175.510 0.032 0.000 1.024 49 N CA 1.614 54.690 53.050 0.043 0.000 0.853 49 N CB -0.384 38.125 38.487 0.038 0.000 1.008 49 N HN 0.326 nan 8.380 nan 0.000 0.424 50 D N 0.832 121.249 120.400 0.027 0.000 2.144 50 D HA -0.094 4.546 4.640 0.001 0.000 0.200 50 D C 1.957 178.269 176.300 0.020 0.000 0.978 50 D CA 0.760 54.772 54.000 0.020 0.000 0.833 50 D CB -0.267 40.542 40.800 0.016 0.000 0.961 50 D HN 0.383 nan 8.370 nan 0.000 0.470 51 Q N -0.029 119.785 119.800 0.024 0.000 2.096 51 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 51 Q C 2.368 178.386 176.000 0.029 0.000 0.982 51 Q CA 0.832 56.650 55.803 0.025 0.000 0.850 51 Q CB -0.045 28.711 28.738 0.031 0.000 0.901 51 Q HN 0.355 nan 8.270 nan 0.000 0.422 52 I N 0.830 121.420 120.570 0.034 0.000 2.252 52 I HA -0.267 3.904 4.170 0.001 0.000 0.245 52 I C 1.581 177.711 176.117 0.022 0.000 1.102 52 I CA 0.910 62.228 61.300 0.031 0.000 1.385 52 I CB -0.247 37.775 38.000 0.036 0.000 1.064 52 I HN 0.151 nan 8.210 nan 0.000 0.414 53 D N 0.590 121.002 120.400 0.020 0.000 2.123 53 D HA -0.151 4.489 4.640 0.001 0.000 0.196 53 D C 2.370 178.678 176.300 0.013 0.000 0.992 53 D CA 1.220 55.228 54.000 0.014 0.000 0.833 53 D CB -0.337 40.470 40.800 0.012 0.000 0.954 53 D HN 0.144 nan 8.370 nan 0.000 0.455 54 V N 1.002 120.924 119.914 0.014 0.000 2.295 54 V HA -0.210 3.910 4.120 0.001 0.000 0.246 54 V C 2.679 178.781 176.094 0.013 0.000 1.049 54 V CA 1.091 63.398 62.300 0.012 0.000 1.024 54 V CB -0.463 31.366 31.823 0.011 0.000 0.648 54 V HN 0.184 nan 8.190 nan 0.000 0.447 55 L N -0.767 120.466 121.223 0.017 0.000 2.012 55 L HA -0.216 4.125 4.340 0.001 0.000 0.210 55 L C 2.414 179.293 176.870 0.014 0.000 1.073 55 L CA 1.606 56.457 54.840 0.018 0.000 0.748 55 L CB -0.547 41.525 42.059 0.023 0.000 0.891 55 L HN 0.297 nan 8.230 nan 0.000 0.431 56 L N -0.583 120.648 121.223 0.013 0.000 2.046 56 L HA -0.191 4.150 4.340 0.001 0.000 0.208 56 L C 2.839 179.715 176.870 0.010 0.000 1.077 56 L CA 1.115 55.962 54.840 0.012 0.000 0.747 56 L CB -0.736 41.330 42.059 0.011 0.000 0.896 56 L HN 0.247 nan 8.230 nan 0.000 0.432 57 A N -0.082 122.744 122.820 0.009 0.000 2.019 57 A HA -0.191 4.129 4.320 0.001 0.000 0.219 57 A C 2.172 179.760 177.584 0.008 0.000 1.164 57 A CA 1.434 53.476 52.037 0.008 0.000 0.644 57 A CB -0.306 18.698 19.000 0.007 0.000 0.805 57 A HN 0.332 nan 8.150 nan 0.000 0.449 58 K N -1.292 119.113 120.400 0.009 0.000 2.487 58 K HA 0.206 4.526 4.320 0.001 0.000 0.192 58 K C 0.881 177.485 176.600 0.008 0.000 1.027 58 K CA 0.434 56.726 56.287 0.008 0.000 1.054 58 K CB -0.101 32.405 32.500 0.010 0.000 0.824 58 K HN 0.647 nan 8.250 nan 0.000 0.510 59 G N 1.942 110.747 108.800 0.008 0.000 2.160 59 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 59 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 59 G C 0.217 175.119 174.900 0.005 0.000 1.022 59 G CA 0.177 45.281 45.100 0.007 0.000 0.741 59 G HN 0.241 nan 8.290 nan 0.000 0.508 60 V N -2.418 117.500 119.914 0.005 0.000 2.872 60 V HA 0.457 4.578 4.120 0.001 0.000 0.307 60 V C 1.339 177.432 176.094 -0.003 0.000 1.072 60 V CA 0.969 63.269 62.300 0.000 0.000 1.148 60 V CB 1.017 32.841 31.823 0.002 0.000 0.954 60 V HN 0.301 nan 8.190 nan 0.000 0.490 61 K N 2.797 123.189 120.400 -0.014 0.000 2.379 61 K HA 0.586 4.906 4.320 0.001 0.000 0.194 61 K C 0.435 177.018 176.600 -0.029 0.000 1.031 61 K CA 0.838 57.114 56.287 -0.019 0.000 1.037 61 K CB 0.732 33.215 32.500 -0.029 0.000 0.824 61 K HN 1.012 nan 8.250 nan 0.000 0.516 62 A N 0.731 123.528 122.820 -0.038 0.000 2.612 62 A HA 0.630 4.950 4.320 0.001 0.000 0.293 62 A C -1.746 175.813 177.584 -0.041 0.000 1.075 62 A CA -0.788 51.220 52.037 -0.049 0.000 0.680 62 A CB 1.118 20.058 19.000 -0.100 0.000 1.279 62 A HN 0.057 nan 8.150 nan 0.000 0.411 63 L N 0.682 121.879 121.223 -0.043 0.000 2.346 63 L HA 0.785 5.125 4.340 0.001 0.000 0.274 63 L C 0.223 177.056 176.870 -0.062 0.000 1.007 63 L CA -0.714 54.101 54.840 -0.042 0.000 0.818 63 L CB 2.175 44.206 42.059 -0.048 0.000 1.284 63 L HN 0.900 nan 8.230 nan 0.000 0.424 64 A N 4.621 127.438 122.820 -0.005 0.000 2.291 64 A HA 0.771 5.091 4.320 0.001 0.000 0.311 64 A C -0.839 176.924 177.584 0.298 0.000 1.224 64 A CA -0.396 51.686 52.037 0.074 0.000 0.821 64 A CB 0.569 19.529 19.000 -0.067 0.000 1.172 64 A HN 0.451 nan 8.150 nan 0.000 0.494 65 I N 2.880 123.598 120.570 0.246 0.000 2.418 65 I HA 0.270 4.440 4.170 0.001 0.000 0.287 65 I C -0.116 176.006 176.117 0.008 0.000 1.008 65 I CA -0.391 60.983 61.300 0.123 0.000 1.104 65 I CB 1.525 39.479 38.000 -0.077 0.000 1.264 65 I HN 0.795 nan 8.210 nan 0.000 0.438 66 N N 7.780 126.316 118.700 -0.273 0.000 2.589 66 N HA 0.313 5.053 4.740 0.001 0.000 0.232 66 N C -0.598 174.886 175.510 -0.044 0.000 1.015 66 N CA -0.489 52.287 53.050 -0.456 0.000 0.931 66 N CB 0.862 38.893 38.487 -0.760 0.000 1.150 66 N HN 0.500 nan 8.380 nan 0.000 0.512 67 L N 2.783 124.028 121.223 0.037 0.000 2.483 67 L HA -0.020 4.321 4.340 0.001 0.000 0.276 67 L C 1.866 178.766 176.870 0.049 0.000 1.213 67 L CA -0.376 54.510 54.840 0.077 0.000 0.843 67 L CB 0.999 43.085 42.059 0.045 0.000 1.107 67 L HN 0.341 nan 8.230 nan 0.000 0.487 68 V N -0.062 119.922 119.914 0.117 0.000 2.283 68 V HA -0.115 4.006 4.120 0.001 0.000 0.243 68 V C 0.595 176.712 176.094 0.038 0.000 1.039 68 V CA 1.422 63.811 62.300 0.149 0.000 1.016 68 V CB -0.284 31.663 31.823 0.207 0.000 0.650 68 V HN 0.819 nan 8.190 nan 0.000 0.449 69 D N -0.371 120.049 120.400 0.034 0.000 2.349 69 D HA 0.245 4.886 4.640 0.001 0.000 0.232 69 D C -1.860 174.414 176.300 -0.045 0.000 1.071 69 D CA -2.465 51.536 54.000 0.001 0.000 0.832 69 D CB 1.981 42.792 40.800 0.018 0.000 1.086 69 D HN 0.008 nan 8.370 nan 0.000 0.504 70 P HA -0.127 nan 4.420 nan 0.000 0.216 70 P C 0.940 178.152 177.300 -0.146 0.000 1.150 70 P CA 1.230 64.235 63.100 -0.158 0.000 0.843 70 P CB 0.177 31.762 31.700 -0.190 0.000 0.787 71 A N -0.219 122.545 122.820 -0.094 0.000 2.172 71 A HA 0.033 4.353 4.320 0.001 0.000 0.216 71 A C 2.101 179.645 177.584 -0.066 0.000 1.154 71 A CA 1.462 53.451 52.037 -0.080 0.000 0.701 71 A CB -1.296 17.674 19.000 -0.050 0.000 0.789 71 A HN 0.215 nan 8.150 nan 0.000 0.465 72 A N -0.643 122.147 122.820 -0.049 0.000 2.238 72 A HA 0.466 4.787 4.320 0.001 0.000 0.208 72 A C 2.097 179.673 177.584 -0.014 0.000 1.177 72 A CA 1.059 53.087 52.037 -0.015 0.000 0.804 72 A CB -0.653 18.360 19.000 0.021 0.000 0.823 72 A HN 0.833 nan 8.150 nan 0.000 0.482 73 A N 0.092 122.845 122.820 -0.112 0.000 1.917 73 A HA 0.015 4.336 4.320 0.001 0.000 0.219 73 A C 2.350 179.913 177.584 -0.036 0.000 1.182 73 A CA 1.987 53.896 52.037 -0.212 0.000 0.633 73 A CB -1.276 17.392 19.000 -0.552 0.000 0.819 73 A HN 0.713 nan 8.150 nan 0.000 0.448 74 G N -1.183 107.587 108.800 -0.051 0.000 2.446 74 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 74 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 74 G C 1.590 176.498 174.900 0.013 0.000 1.168 74 G CA 1.703 46.794 45.100 -0.014 0.000 0.771 74 G HN 0.437 nan 8.290 nan 0.000 0.551 75 T N 0.733 115.298 114.554 0.017 0.000 2.720 75 T HA -0.127 4.223 4.350 0.001 0.000 0.268 75 T C 2.524 177.253 174.700 0.047 0.000 1.037 75 T CA 1.347 63.461 62.100 0.024 0.000 1.144 75 T CB -0.288 68.595 68.868 0.025 0.000 0.864 75 T HN 0.066 nan 8.240 nan 0.000 0.444 76 V N 1.097 121.076 119.914 0.107 0.000 2.358 76 V HA -0.086 4.034 4.120 0.001 0.000 0.246 76 V C 2.375 178.545 176.094 0.126 0.000 1.047 76 V CA 1.253 63.643 62.300 0.150 0.000 1.035 76 V CB -0.559 31.437 31.823 0.289 0.000 0.658 76 V HN 0.474 nan 8.190 nan 0.000 0.452 77 I N -0.106 120.567 120.570 0.171 0.000 2.208 77 I HA -0.214 3.957 4.170 0.001 0.000 0.245 77 I C 2.610 178.623 176.117 -0.172 0.000 1.097 77 I CA 1.340 62.669 61.300 0.049 0.000 1.363 77 I CB -0.327 37.734 38.000 0.100 0.000 1.051 77 I HN 0.325 nan 8.210 nan 0.000 0.413 78 E N 0.942 121.081 120.200 -0.101 0.000 2.150 78 E HA -0.175 4.175 4.350 0.001 0.000 0.193 78 E C 2.071 178.606 176.600 -0.107 0.000 0.985 78 E CA 0.973 57.296 56.400 -0.127 0.000 0.814 78 E CB -0.192 29.467 29.700 -0.068 0.000 0.752 78 E HN 0.507 nan 8.360 nan 0.000 0.466 79 K N 0.820 121.186 120.400 -0.057 0.000 2.002 79 K HA -0.075 4.245 4.320 0.001 0.000 0.209 79 K C 2.217 178.786 176.600 -0.052 0.000 1.048 79 K CA 1.340 57.606 56.287 -0.036 0.000 0.930 79 K CB -0.209 32.289 32.500 -0.003 0.000 0.714 79 K HN 0.057 nan 8.250 nan 0.000 0.438 80 A N 1.691 124.472 122.820 -0.065 0.000 1.908 80 A HA -0.202 4.119 4.320 0.001 0.000 0.218 80 A C 2.132 179.659 177.584 -0.095 0.000 1.181 80 A CA 1.472 53.487 52.037 -0.038 0.000 0.627 80 A CB -0.512 18.512 19.000 0.039 0.000 0.818 80 A HN 0.230 nan 8.150 nan 0.000 0.445 81 R N -0.570 119.724 120.500 -0.344 0.000 2.105 81 R HA -0.135 4.206 4.340 0.001 0.000 0.239 81 R C 2.223 178.467 176.300 -0.092 0.000 1.135 81 R CA 1.423 57.315 56.100 -0.348 0.000 0.967 81 R CB -0.670 29.337 30.300 -0.487 0.000 0.861 81 R HN 0.493 nan 8.270 nan 0.000 0.442 82 G N -0.097 108.657 108.800 -0.077 0.000 2.462 82 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 82 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 82 G C 1.136 176.035 174.900 -0.001 0.000 1.121 82 G CA 0.397 45.479 45.100 -0.030 0.000 0.758 82 G HN 0.336 nan 8.290 nan 0.000 0.559 83 Q N -0.327 119.479 119.800 0.010 0.000 2.247 83 Q HA 0.102 4.442 4.340 0.001 0.000 0.211 83 Q C 0.591 176.624 176.000 0.056 0.000 0.861 83 Q CA -0.335 55.484 55.803 0.028 0.000 0.949 83 Q CB 0.269 29.021 28.738 0.024 0.000 1.115 83 Q HN 0.392 nan 8.270 nan 0.000 0.507 84 N N 0.616 119.368 118.700 0.087 0.000 2.727 84 N HA -0.152 4.588 4.740 0.001 0.000 0.249 84 N C -1.289 174.317 175.510 0.161 0.000 1.048 84 N CA 0.301 53.444 53.050 0.156 0.000 0.714 84 N CB -1.091 37.461 38.487 0.108 0.000 0.959 84 N HN -0.001 nan 8.380 nan 0.000 0.544 85 V N 1.786 121.807 119.914 0.178 0.000 2.472 85 V HA 0.496 4.616 4.120 0.001 0.000 0.290 85 V C -1.703 174.507 176.094 0.193 0.000 1.037 85 V CA -1.277 61.100 62.300 0.129 0.000 0.908 85 V CB 1.883 33.750 31.823 0.073 0.000 0.985 85 V HN 0.120 nan 8.190 nan 0.000 0.454 86 P HA 0.190 nan 4.420 nan 0.000 0.272 86 P C -0.938 176.407 177.300 0.075 0.000 1.223 86 P CA 0.031 63.176 63.100 0.075 0.000 0.784 86 P CB 1.618 33.322 31.700 0.007 0.000 0.923 87 V N 3.538 123.511 119.914 0.098 0.000 2.525 87 V HA 0.265 4.385 4.120 0.001 0.000 0.299 87 V C -0.862 175.210 176.094 -0.037 0.000 1.034 87 V CA -0.815 61.453 62.300 -0.053 0.000 0.863 87 V CB 2.105 33.822 31.823 -0.176 0.000 0.999 87 V HN 0.192 nan 8.190 nan 0.000 0.423 88 V N 8.331 128.194 119.914 -0.085 0.000 2.304 88 V HA 0.445 4.566 4.120 0.001 0.000 0.269 88 V C -0.069 176.057 176.094 0.054 0.000 1.036 88 V CA -0.381 61.933 62.300 0.024 0.000 0.840 88 V CB 0.637 32.420 31.823 -0.067 0.000 1.036 88 V HN 0.731 nan 8.190 nan 0.000 0.466 89 F N 5.678 125.803 119.950 0.291 0.000 2.459 89 F HA 0.583 5.110 4.527 0.001 0.000 0.346 89 F C 0.149 176.186 175.800 0.394 0.000 1.128 89 F CA -0.127 58.087 58.000 0.357 0.000 1.268 89 F CB 0.711 39.926 39.000 0.360 0.000 1.161 89 F HN 0.539 nan 8.300 nan 0.000 0.583 90 F N 1.327 121.449 119.950 0.287 0.000 2.608 90 F HA 0.367 4.894 4.527 0.001 0.000 0.309 90 F C 0.132 176.056 175.800 0.206 0.000 1.103 90 F CA -1.551 56.465 58.000 0.026 0.000 0.954 90 F CB 0.989 39.938 39.000 -0.086 0.000 1.267 90 F HN 0.645 nan 8.300 nan 0.000 0.444 91 N N 1.026 119.864 118.700 0.230 0.000 2.631 91 N HA -0.252 4.489 4.740 0.001 0.000 0.218 91 N C -0.846 174.784 175.510 0.199 0.000 0.972 91 N CA 1.831 55.021 53.050 0.232 0.000 1.918 91 N CB -0.714 37.871 38.487 0.163 0.000 0.895 91 N HN 0.846 nan 8.380 nan 0.000 0.540 92 K N 2.000 122.448 120.400 0.081 0.000 2.316 92 K HA 0.224 4.545 4.320 0.001 0.000 0.267 92 K C -0.539 175.947 176.600 -0.190 0.000 1.025 92 K CA -0.285 55.885 56.287 -0.194 0.000 0.896 92 K CB 1.665 33.984 32.500 -0.303 0.000 1.124 92 K HN 0.219 nan 8.250 nan 0.000 0.451 93 E N 4.642 124.587 120.200 -0.426 0.000 2.223 93 E HA 0.153 4.503 4.350 0.001 0.000 0.282 93 E C -2.253 173.997 176.600 -0.584 0.000 1.046 93 E CA -2.007 53.847 56.400 -0.909 0.000 0.857 93 E CB 0.707 29.877 29.700 -0.883 0.000 1.055 93 E HN 0.198 nan 8.360 nan 0.000 0.409 94 P HA -0.025 nan 4.420 nan 0.000 0.272 94 P C -0.744 176.356 177.300 -0.334 0.000 1.240 94 P CA -0.352 62.470 63.100 -0.464 0.000 0.791 94 P CB 0.705 32.053 31.700 -0.588 0.000 0.978 95 S N 0.892 116.450 115.700 -0.238 0.000 2.576 95 S HA 0.059 4.530 4.470 0.001 0.000 0.272 95 S C 1.353 175.870 174.600 -0.138 0.000 1.352 95 S CA -0.220 57.883 58.200 -0.162 0.000 1.021 95 S CB 0.531 63.660 63.200 -0.118 0.000 0.887 95 S HN 0.340 nan 8.310 nan 0.000 0.542 96 R N 1.597 122.038 120.500 -0.097 0.000 2.091 96 R HA -0.097 4.244 4.340 0.001 0.000 0.238 96 R C 2.269 178.535 176.300 -0.056 0.000 1.136 96 R CA 2.259 58.318 56.100 -0.068 0.000 0.959 96 R CB -0.751 29.521 30.300 -0.045 0.000 0.856 96 R HN 0.871 nan 8.270 nan 0.000 0.437 97 K N -0.627 119.741 120.400 -0.053 0.000 2.063 97 K HA -0.119 4.201 4.320 0.001 0.000 0.208 97 K C 1.869 178.445 176.600 -0.041 0.000 1.048 97 K CA 1.536 57.799 56.287 -0.040 0.000 0.928 97 K CB -0.267 32.210 32.500 -0.037 0.000 0.713 97 K HN 0.254 nan 8.250 nan 0.000 0.442 98 A N 1.406 124.186 122.820 -0.068 0.000 1.877 98 A HA -0.143 4.178 4.320 0.001 0.000 0.216 98 A C 2.145 179.705 177.584 -0.039 0.000 1.186 98 A CA 1.399 53.393 52.037 -0.072 0.000 0.620 98 A CB -0.705 18.207 19.000 -0.146 0.000 0.822 98 A HN 0.335 nan 8.150 nan 0.000 0.443 99 L N -0.454 120.732 121.223 -0.061 0.000 2.079 99 L HA -0.202 4.138 4.340 0.001 0.000 0.210 99 L C 1.606 178.475 176.870 -0.002 0.000 1.081 99 L CA 1.483 56.315 54.840 -0.013 0.000 0.752 99 L CB -0.577 41.465 42.059 -0.029 0.000 0.896 99 L HN 0.319 nan 8.230 nan 0.000 0.433 100 D N -0.966 119.425 120.400 -0.015 0.000 2.363 100 D HA -0.080 4.561 4.640 0.001 0.000 0.220 100 D C 2.210 178.522 176.300 0.019 0.000 0.994 100 D CA 1.060 55.052 54.000 -0.013 0.000 0.890 100 D CB 0.135 40.924 40.800 -0.018 0.000 0.906 100 D HN 0.320 nan 8.370 nan 0.000 0.530 101 S N -1.041 114.687 115.700 0.046 0.000 2.522 101 S HA -0.092 4.379 4.470 0.001 0.000 0.227 101 S C 0.539 175.237 174.600 0.164 0.000 0.986 101 S CA -0.151 58.093 58.200 0.073 0.000 0.929 101 S CB -0.124 63.105 63.200 0.049 0.000 0.769 101 S HN 0.377 nan 8.310 nan 0.000 0.529 102 Y N 0.448 120.748 120.300 -0.001 0.000 2.362 102 Y HA 0.319 4.869 4.550 0.001 0.000 0.326 102 Y C -0.649 175.239 175.900 -0.021 0.000 1.083 102 Y CA -1.034 57.072 58.100 0.010 0.000 1.073 102 Y CB 1.284 39.773 38.460 0.047 0.000 1.211 102 Y HN -0.088 nan 8.280 nan 0.000 0.433 103 D N 3.534 123.831 120.400 -0.172 0.000 2.310 103 D HA -0.090 4.551 4.640 0.001 0.000 0.212 103 D C 0.689 176.731 176.300 -0.430 0.000 0.965 103 D CA 1.309 55.156 54.000 -0.255 0.000 0.879 103 D CB 0.354 41.068 40.800 -0.142 0.000 0.921 103 D HN 0.564 nan 8.370 nan 0.000 0.510 104 K N 0.089 120.004 120.400 -0.809 0.000 2.446 104 K HA 0.334 4.655 4.320 0.001 0.000 0.203 104 K C 0.157 176.610 176.600 -0.246 0.000 1.027 104 K CA -0.219 55.747 56.287 -0.535 0.000 1.166 104 K CB 1.066 33.175 32.500 -0.651 0.000 0.869 104 K HN -0.049 nan 8.250 nan 0.000 0.504 105 A N 0.912 123.588 122.820 -0.240 0.000 2.290 105 A HA 0.599 4.919 4.320 0.001 0.000 0.310 105 A C -1.096 176.417 177.584 -0.119 0.000 1.202 105 A CA -0.371 51.733 52.037 0.111 0.000 0.837 105 A CB 0.265 19.465 19.000 0.333 0.000 1.139 105 A HN 0.170 nan 8.150 nan 0.000 0.509 106 Y N -0.310 120.103 120.300 0.188 0.000 2.638 106 Y HA 0.600 5.151 4.550 0.001 0.000 0.339 106 Y C -0.876 175.212 175.900 0.313 0.000 1.084 106 Y CA -0.608 57.594 58.100 0.169 0.000 1.068 106 Y CB 2.100 40.590 38.460 0.051 0.000 1.294 106 Y HN 0.697 nan 8.280 nan 0.000 0.480 107 Y N 0.416 120.883 120.300 0.278 0.000 2.457 107 Y HA 0.723 5.274 4.550 0.001 0.000 0.343 107 Y C -1.865 174.116 175.900 0.134 0.000 0.994 107 Y CA -1.300 56.933 58.100 0.222 0.000 1.031 107 Y CB 1.567 40.117 38.460 0.151 0.000 1.246 107 Y HN 0.357 nan 8.280 nan 0.000 0.449 108 V N 6.400 125.856 119.914 -0.764 0.000 2.487 108 V HA 0.903 5.023 4.120 0.001 0.000 0.298 108 V C 0.050 175.575 176.094 -0.948 0.000 1.028 108 V CA 0.396 62.298 62.300 -0.663 0.000 0.860 108 V CB 0.837 32.415 31.823 -0.408 0.000 0.991 108 V HN 1.076 nan 8.190 nan 0.000 0.427 109 G N 3.674 112.141 108.800 -0.554 0.000 2.818 109 G HA2 0.648 4.609 3.960 0.001 0.000 0.109 109 G HA3 0.648 4.609 3.960 0.001 0.000 0.109 109 G C -0.336 174.534 174.900 -0.049 0.000 1.206 109 G CA 0.485 45.464 45.100 -0.203 0.000 1.243 109 G HN 0.907 nan 8.290 nan 0.000 0.609 110 T N -1.915 112.688 114.554 0.081 0.000 2.841 110 T HA 0.557 4.908 4.350 0.001 0.000 0.296 110 T C -1.843 172.942 174.700 0.141 0.000 1.166 110 T CA -0.247 61.854 62.100 0.001 0.000 1.007 110 T CB 2.327 71.076 68.868 -0.198 0.000 1.253 110 T HN 0.416 nan 8.240 nan 0.000 0.511 111 D N 0.595 121.083 120.400 0.147 0.000 2.422 111 D HA 0.373 5.013 4.640 0.001 0.000 0.227 111 D C 1.177 177.608 176.300 0.218 0.000 1.190 111 D CA -0.123 53.965 54.000 0.147 0.000 0.905 111 D CB 0.413 41.272 40.800 0.099 0.000 1.034 111 D HN 0.466 nan 8.370 nan 0.000 0.507 112 S N 3.661 119.462 115.700 0.169 0.000 2.365 112 S HA -0.265 4.206 4.470 0.001 0.000 0.225 112 S C 1.787 176.364 174.600 -0.039 0.000 1.039 112 S CA 1.574 59.863 58.200 0.148 0.000 1.033 112 S CB -0.173 63.101 63.200 0.123 0.000 0.887 112 S HN 0.753 nan 8.310 nan 0.000 0.447 113 K N 1.698 121.992 120.400 -0.178 0.000 2.147 113 K HA -0.130 4.190 4.320 0.001 0.000 0.205 113 K C 1.975 178.354 176.600 -0.367 0.000 1.049 113 K CA 1.666 57.650 56.287 -0.506 0.000 0.936 113 K CB -0.296 31.540 32.500 -1.107 0.000 0.722 113 K HN 0.481 nan 8.250 nan 0.000 0.446 114 E N 1.809 121.897 120.200 -0.186 0.000 2.085 114 E HA -0.229 4.121 4.350 0.001 0.000 0.194 114 E C 1.936 178.410 176.600 -0.210 0.000 0.994 114 E CA 1.878 58.218 56.400 -0.101 0.000 0.801 114 E CB -0.053 29.701 29.700 0.090 0.000 0.743 114 E HN 0.561 nan 8.360 nan 0.000 0.453 115 S N -0.350 115.045 115.700 -0.508 0.000 2.382 115 S HA -0.073 4.398 4.470 0.001 0.000 0.228 115 S C 2.170 176.571 174.600 -0.331 0.000 1.027 115 S CA 0.974 58.725 58.200 -0.748 0.000 0.991 115 S CB -0.753 61.580 63.200 -1.445 0.000 0.823 115 S HN 0.395 nan 8.310 nan 0.000 0.469 116 G N 1.876 110.548 108.800 -0.213 0.000 2.402 116 G HA2 -0.027 3.933 3.960 0.001 0.000 0.216 116 G HA3 -0.027 3.933 3.960 0.001 0.000 0.216 116 G C 1.418 176.291 174.900 -0.044 0.000 1.162 116 G CA 0.895 45.951 45.100 -0.074 0.000 0.777 116 G HN 0.561 nan 8.290 nan 0.000 0.539 117 I N 0.464 121.006 120.570 -0.047 0.000 2.179 117 I HA -0.119 4.052 4.170 0.001 0.000 0.242 117 I C 2.652 178.747 176.117 -0.035 0.000 1.088 117 I CA 0.793 62.086 61.300 -0.013 0.000 1.357 117 I CB -0.188 37.803 38.000 -0.015 0.000 1.051 117 I HN 0.135 nan 8.210 nan 0.000 0.409 118 I N 0.203 120.740 120.570 -0.056 0.000 2.226 118 I HA -0.332 3.839 4.170 0.001 0.000 0.245 118 I C 2.714 178.810 176.117 -0.035 0.000 1.100 118 I CA 1.458 62.740 61.300 -0.030 0.000 1.374 118 I CB -0.404 37.582 38.000 -0.023 0.000 1.057 118 I HN 0.348 nan 8.210 nan 0.000 0.413 119 Q N 0.845 120.603 119.800 -0.071 0.000 2.084 119 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 119 Q C 2.243 178.157 176.000 -0.143 0.000 0.978 119 Q CA 1.892 57.647 55.803 -0.080 0.000 0.844 119 Q CB -0.275 28.412 28.738 -0.084 0.000 0.898 119 Q HN 0.577 nan 8.270 nan 0.000 0.426 120 G N 0.533 109.255 108.800 -0.129 0.000 2.418 120 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 120 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 120 G C 0.978 175.810 174.900 -0.114 0.000 1.158 120 G CA 1.011 46.017 45.100 -0.156 0.000 0.771 120 G HN 0.362 nan 8.290 nan 0.000 0.545 121 D N 0.009 120.376 120.400 -0.054 0.000 2.144 121 D HA -0.063 4.577 4.640 0.001 0.000 0.200 121 D C 2.384 178.699 176.300 0.024 0.000 0.978 121 D CA 0.384 54.379 54.000 -0.010 0.000 0.833 121 D CB -0.166 40.641 40.800 0.012 0.000 0.961 121 D HN 0.216 nan 8.370 nan 0.000 0.470 122 L N 0.824 122.062 121.223 0.025 0.000 2.027 122 L HA -0.070 4.271 4.340 0.001 0.000 0.206 122 L C 2.202 179.138 176.870 0.111 0.000 1.074 122 L CA 1.211 56.130 54.840 0.132 0.000 0.745 122 L CB -0.420 41.721 42.059 0.137 0.000 0.898 122 L HN -0.024 nan 8.230 nan 0.000 0.433 123 I N -0.764 119.658 120.570 -0.248 0.000 2.226 123 I HA -0.314 3.856 4.170 0.001 0.000 0.245 123 I C 2.567 178.700 176.117 0.026 0.000 1.100 123 I CA 1.154 62.205 61.300 -0.414 0.000 1.374 123 I CB -0.659 36.924 38.000 -0.694 0.000 1.057 123 I HN 0.325 nan 8.210 nan 0.000 0.413 124 A N 0.848 123.670 122.820 0.004 0.000 1.883 124 A HA -0.289 4.031 4.320 0.001 0.000 0.217 124 A C 2.412 180.101 177.584 0.176 0.000 1.186 124 A CA 2.147 54.237 52.037 0.088 0.000 0.624 124 A CB -0.589 18.428 19.000 0.027 0.000 0.822 124 A HN 0.387 nan 8.150 nan 0.000 0.444 125 K N -1.250 119.239 120.400 0.148 0.000 2.026 125 K HA -0.210 4.110 4.320 0.001 0.000 0.208 125 K C 2.009 178.653 176.600 0.074 0.000 1.048 125 K CA 1.602 57.945 56.287 0.094 0.000 0.929 125 K CB -0.378 32.165 32.500 0.073 0.000 0.713 125 K HN 0.703 nan 8.250 nan 0.000 0.439 126 H N -0.967 118.203 119.070 0.166 0.000 2.357 126 H HA -0.188 4.369 4.556 0.001 0.000 0.301 126 H C 1.918 177.215 175.328 -0.051 0.000 1.082 126 H CA 1.475 57.605 56.048 0.137 0.000 1.342 126 H CB -0.238 29.841 29.762 0.528 0.000 1.389 126 H HN 0.515 nan 8.280 nan 0.000 0.511 127 W N 1.984 123.363 121.300 0.133 0.000 2.335 127 W HA -0.225 4.435 4.660 0.001 0.000 0.311 127 W C 2.395 178.868 176.519 -0.076 0.000 1.213 127 W CA 1.754 59.144 57.345 0.076 0.000 1.274 127 W CB -0.220 29.339 29.460 0.165 0.000 1.148 127 W HN 0.127 nan 8.180 nan 0.000 0.498 128 A N 0.758 123.615 122.820 0.063 0.000 1.972 128 A HA -0.037 4.283 4.320 0.001 0.000 0.219 128 A C 2.068 179.530 177.584 -0.204 0.000 1.169 128 A CA 2.283 54.270 52.037 -0.083 0.000 0.635 128 A CB -1.201 17.811 19.000 0.019 0.000 0.810 128 A HN 0.328 nan 8.150 nan 0.000 0.446 129 A N -1.022 121.662 122.820 -0.226 0.000 2.167 129 A HA 0.077 4.398 4.320 0.001 0.000 0.214 129 A C 0.820 178.169 177.584 -0.392 0.000 1.151 129 A CA 0.477 52.352 52.037 -0.271 0.000 0.735 129 A CB -0.095 18.749 19.000 -0.260 0.000 0.802 129 A HN 0.468 nan 8.150 nan 0.000 0.467 130 N N 0.329 118.672 118.700 -0.595 0.000 2.733 130 N HA 0.098 4.839 4.740 0.001 0.000 0.271 130 N C -0.200 174.854 175.510 -0.760 0.000 1.720 130 N CA -0.220 52.335 53.050 -0.824 0.000 0.803 130 N CB 0.967 38.436 38.487 -1.696 0.000 1.208 130 N HN 0.261 nan 8.380 nan 0.000 0.498 131 Q N -0.132 119.351 119.800 -0.530 0.000 2.437 131 Q HA -0.001 4.339 4.340 0.001 0.000 0.210 131 Q C 1.786 177.577 176.000 -0.349 0.000 0.972 131 Q CA 0.465 55.952 55.803 -0.527 0.000 0.903 131 Q CB 0.001 28.512 28.738 -0.378 0.000 0.967 131 Q HN 0.565 nan 8.270 nan 0.000 0.486 132 G N -0.387 108.270 108.800 -0.238 0.000 2.479 132 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 132 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 132 G C 0.690 175.661 174.900 0.118 0.000 1.115 132 G CA 0.181 45.247 45.100 -0.057 0.000 0.757 132 G HN 0.336 nan 8.290 nan 0.000 0.560 133 W N 0.658 121.872 121.300 -0.143 0.000 2.525 133 W HA 0.153 4.813 4.660 0.001 0.000 0.259 133 W C 0.498 177.028 176.519 0.019 0.000 1.253 133 W CA -0.389 56.944 57.345 -0.020 0.000 1.262 133 W CB -0.388 29.132 29.460 0.099 0.000 1.122 133 W HN 0.134 nan 8.180 nan 0.000 0.607 134 D N 0.804 121.205 120.400 0.002 0.000 2.551 134 D HA 0.071 4.711 4.640 0.001 0.000 0.223 134 D C 1.508 177.891 176.300 0.139 0.000 1.144 134 D CA 0.186 54.269 54.000 0.138 0.000 1.025 134 D CB -0.155 40.617 40.800 -0.046 0.000 1.085 134 D HN 0.005 nan 8.370 nan 0.000 0.506 135 L N 2.038 123.368 121.223 0.179 0.000 2.042 135 L HA -0.204 4.136 4.340 0.001 0.000 0.210 135 L C 1.972 178.896 176.870 0.090 0.000 1.076 135 L CA 1.026 55.938 54.840 0.119 0.000 0.749 135 L CB -0.389 41.737 42.059 0.112 0.000 0.893 135 L HN 0.356 nan 8.230 nan 0.000 0.432 136 N N 0.137 118.898 118.700 0.103 0.000 2.270 136 N HA -0.104 4.636 4.740 0.001 0.000 0.198 136 N C 0.483 176.038 175.510 0.075 0.000 1.117 136 N CA 0.035 53.131 53.050 0.076 0.000 0.845 136 N CB -0.086 38.441 38.487 0.067 0.000 0.980 136 N HN 0.126 nan 8.380 nan 0.000 0.486 137 K N 0.770 121.222 120.400 0.086 0.000 3.156 137 K HA -0.188 4.132 4.320 0.001 0.000 0.266 137 K C -0.620 176.028 176.600 0.080 0.000 0.966 137 K CA 1.107 57.436 56.287 0.069 0.000 0.719 137 K CB -1.085 31.437 32.500 0.037 0.000 1.333 137 K HN 0.564 nan 8.250 nan 0.000 0.468 138 D N -1.180 119.289 120.400 0.115 0.000 2.398 138 D HA 0.125 4.766 4.640 0.001 0.000 0.210 138 D C 1.144 177.522 176.300 0.131 0.000 1.094 138 D CA 0.658 54.719 54.000 0.101 0.000 0.839 138 D CB 0.204 41.054 40.800 0.083 0.000 0.963 138 D HN 0.456 nan 8.370 nan 0.000 0.506 139 G N 0.186 109.103 108.800 0.196 0.000 2.184 139 G HA2 -0.297 3.664 3.960 0.001 0.000 0.264 139 G HA3 -0.297 3.664 3.960 0.001 0.000 0.264 139 G C 0.036 175.116 174.900 0.301 0.000 0.975 139 G CA 0.383 45.633 45.100 0.251 0.000 0.642 139 G HN 0.502 nan 8.290 nan 0.000 0.536 140 Q N -0.509 119.439 119.800 0.247 0.000 2.306 140 Q HA 0.676 5.016 4.340 0.001 0.000 0.265 140 Q C 0.034 176.047 176.000 0.022 0.000 1.022 140 Q CA -0.968 54.892 55.803 0.094 0.000 0.853 140 Q CB 1.994 30.761 28.738 0.049 0.000 1.327 140 Q HN 0.366 nan 8.270 nan 0.000 0.449 141 I N 2.590 122.973 120.570 -0.312 0.000 2.322 141 I HA 0.053 4.224 4.170 0.001 0.000 0.292 141 I C -0.258 175.837 176.117 -0.037 0.000 1.060 141 I CA -0.382 60.670 61.300 -0.412 0.000 1.309 141 I CB 0.630 38.214 38.000 -0.693 0.000 1.415 141 I HN 0.389 nan 8.210 nan 0.000 0.492 142 Q N 6.806 126.626 119.800 0.034 0.000 2.323 142 Q HA 0.341 4.681 4.340 0.001 0.000 0.257 142 Q C -0.748 175.263 176.000 0.019 0.000 1.022 142 Q CA 0.061 55.862 55.803 -0.003 0.000 0.919 142 Q CB 0.495 29.225 28.738 -0.013 0.000 1.220 142 Q HN 0.493 nan 8.270 nan 0.000 0.427 143 F N 0.792 120.660 119.950 -0.138 0.000 2.579 143 F HA 0.859 5.387 4.527 0.001 0.000 0.324 143 F C -0.682 175.003 175.800 -0.193 0.000 1.058 143 F CA -1.657 56.258 58.000 -0.141 0.000 0.944 143 F CB 0.835 39.749 39.000 -0.144 0.000 1.245 143 F HN 0.183 nan 8.300 nan 0.000 0.477 144 V N 1.463 121.329 119.914 -0.079 0.000 2.715 144 V HA 0.784 4.904 4.120 0.001 0.000 0.310 144 V C -1.488 174.673 176.094 0.112 0.000 1.054 144 V CA -1.014 61.120 62.300 -0.277 0.000 0.928 144 V CB 1.546 33.090 31.823 -0.465 0.000 1.007 144 V HN 1.121 nan 8.190 nan 0.000 0.437 145 L N 4.109 125.377 121.223 0.075 0.000 2.409 145 L HA 0.637 4.977 4.340 0.001 0.000 0.272 145 L C -1.205 175.829 176.870 0.273 0.000 0.980 145 L CA -0.625 54.352 54.840 0.229 0.000 0.826 145 L CB 1.724 43.949 42.059 0.277 0.000 1.268 145 L HN 0.766 nan 8.230 nan 0.000 0.407 146 L N 5.547 126.921 121.223 0.251 0.000 2.255 146 L HA 0.443 4.784 4.340 0.001 0.000 0.289 146 L C -0.083 176.813 176.870 0.043 0.000 1.046 146 L CA -0.170 54.779 54.840 0.181 0.000 0.816 146 L CB 1.121 43.261 42.059 0.134 0.000 1.197 146 L HN 0.543 nan 8.230 nan 0.000 0.427 147 K N 1.806 122.191 120.400 -0.025 0.000 2.118 147 K HA 0.558 4.878 4.320 0.001 0.000 0.267 147 K C 0.530 176.888 176.600 -0.405 0.000 0.991 147 K CA -0.447 55.744 56.287 -0.161 0.000 0.916 147 K CB 1.450 33.882 32.500 -0.115 0.000 1.041 147 K HN 0.587 nan 8.250 nan 0.000 0.455 148 G N 1.566 109.890 108.800 -0.793 0.000 2.486 148 G HA2 0.031 3.992 3.960 0.001 0.000 0.272 148 G HA3 0.031 3.992 3.960 0.001 0.000 0.272 148 G C -0.823 173.417 174.900 -1.100 0.000 1.426 148 G CA -0.463 43.561 45.100 -1.793 0.000 1.058 148 G HN 0.730 nan 8.290 nan 0.000 0.531 149 E N 1.175 120.666 120.200 -1.181 0.000 2.417 149 E HA 0.118 4.468 4.350 0.001 0.000 0.261 149 E C -2.134 174.360 176.600 -0.177 0.000 1.000 149 E CA -1.006 55.167 56.400 -0.379 0.000 0.919 149 E CB 0.567 30.254 29.700 -0.023 0.000 0.955 149 E HN 0.096 nan 8.360 nan 0.000 0.455 150 P HA -0.062 nan 4.420 nan 0.000 0.262 150 P C 0.689 177.992 177.300 0.005 0.000 1.182 150 P CA 0.924 63.993 63.100 -0.052 0.000 0.761 150 P CB 0.629 32.304 31.700 -0.042 0.000 0.795 151 G N 1.401 110.215 108.800 0.023 0.000 2.225 151 G HA2 -0.254 3.707 3.960 0.001 0.000 0.254 151 G HA3 -0.254 3.707 3.960 0.001 0.000 0.254 151 G C 0.341 175.290 174.900 0.082 0.000 0.988 151 G CA -0.130 44.991 45.100 0.035 0.000 0.625 151 G HN 0.765 nan 8.290 nan 0.000 0.527 152 H N 2.399 121.488 119.070 0.031 0.000 2.848 152 H HA 0.301 4.857 4.556 0.001 0.000 0.317 152 H C -1.076 174.315 175.328 0.104 0.000 1.046 152 H CA -0.921 55.188 56.048 0.101 0.000 1.470 152 H CB 1.452 31.376 29.762 0.270 0.000 1.483 152 H HN 0.085 nan 8.280 nan 0.000 0.548 153 P HA -0.140 nan 4.420 nan 0.000 0.218 153 P C 0.933 178.412 177.300 0.298 0.000 1.148 153 P CA 1.143 64.347 63.100 0.172 0.000 0.822 153 P CB 0.485 32.200 31.700 0.024 0.000 0.784 154 D N -0.936 119.798 120.400 0.558 0.000 2.149 154 D HA -0.064 4.577 4.640 0.001 0.000 0.201 154 D C 2.003 178.492 176.300 0.315 0.000 0.972 154 D CA 1.348 55.573 54.000 0.375 0.000 0.835 154 D CB -0.595 40.393 40.800 0.313 0.000 0.966 154 D HN 0.059 nan 8.370 nan 0.000 0.476 155 A N 1.385 124.403 122.820 0.329 0.000 1.898 155 A HA -0.163 4.157 4.320 0.001 0.000 0.216 155 A C 2.056 179.674 177.584 0.057 0.000 1.181 155 A CA 1.196 53.266 52.037 0.056 0.000 0.620 155 A CB -0.229 18.633 19.000 -0.230 0.000 0.819 155 A HN 0.017 nan 8.150 nan 0.000 0.442 156 E N 0.061 120.323 120.200 0.102 0.000 2.047 156 E HA -0.100 4.251 4.350 0.001 0.000 0.191 156 E C 2.340 179.006 176.600 0.111 0.000 0.987 156 E CA 1.305 57.752 56.400 0.078 0.000 0.799 156 E CB -0.679 29.067 29.700 0.076 0.000 0.752 156 E HN 0.560 nan 8.360 nan 0.000 0.449 157 A N 1.448 124.359 122.820 0.152 0.000 1.898 157 A HA -0.138 4.182 4.320 0.001 0.000 0.216 157 A C 2.193 179.899 177.584 0.203 0.000 1.181 157 A CA 1.220 53.389 52.037 0.221 0.000 0.620 157 A CB -0.386 18.687 19.000 0.122 0.000 0.819 157 A HN 0.091 nan 8.150 nan 0.000 0.442 158 R N -0.856 119.707 120.500 0.105 0.000 2.115 158 R HA -0.066 4.274 4.340 0.001 0.000 0.230 158 R C 2.156 178.478 176.300 0.037 0.000 1.111 158 R CA 1.741 57.871 56.100 0.050 0.000 0.976 158 R CB -0.562 29.757 30.300 0.032 0.000 0.870 158 R HN 0.514 nan 8.270 nan 0.000 0.445 159 T N -0.080 114.495 114.554 0.034 0.000 2.770 159 T HA -0.087 4.264 4.350 0.001 0.000 0.263 159 T C 1.831 176.518 174.700 -0.022 0.000 1.039 159 T CA 1.660 63.760 62.100 -0.001 0.000 1.142 159 T CB -0.185 68.682 68.868 -0.001 0.000 0.868 159 T HN 0.263 nan 8.240 nan 0.000 0.435 160 T N 0.904 115.457 114.554 -0.002 0.000 2.737 160 T HA -0.055 4.295 4.350 0.001 0.000 0.265 160 T C 1.636 176.229 174.700 -0.179 0.000 1.038 160 T CA 1.233 63.269 62.100 -0.107 0.000 1.144 160 T CB -0.449 68.329 68.868 -0.149 0.000 0.866 160 T HN 0.437 nan 8.240 nan 0.000 0.434 161 Y N 0.205 120.465 120.300 -0.067 0.000 2.395 161 Y HA 0.109 4.659 4.550 0.001 0.000 0.293 161 Y C 2.424 178.257 175.900 -0.112 0.000 1.123 161 Y CA -0.002 58.052 58.100 -0.077 0.000 1.227 161 Y CB -0.379 38.045 38.460 -0.060 0.000 1.012 161 Y HN -0.001 nan 8.280 nan 0.000 0.552 162 V N 0.184 120.090 119.914 -0.014 0.000 2.332 162 V HA -0.258 3.862 4.120 0.001 0.000 0.248 162 V C 1.912 177.884 176.094 -0.203 0.000 1.055 162 V CA 1.780 64.007 62.300 -0.121 0.000 1.038 162 V CB -0.376 31.347 31.823 -0.167 0.000 0.651 162 V HN 0.328 nan 8.190 nan 0.000 0.450 163 I N -0.005 120.426 120.570 -0.232 0.000 2.333 163 I HA -0.136 4.034 4.170 0.001 0.000 0.246 163 I C 2.392 178.394 176.117 -0.191 0.000 1.106 163 I CA 1.765 62.900 61.300 -0.274 0.000 1.411 163 I CB -1.492 36.352 38.000 -0.260 0.000 1.082 163 I HN 0.386 nan 8.210 nan 0.000 0.420 164 K N 1.086 121.381 120.400 -0.175 0.000 2.044 164 K HA -0.279 4.042 4.320 0.001 0.000 0.210 164 K C 2.090 178.631 176.600 -0.100 0.000 1.049 164 K CA 2.068 58.259 56.287 -0.159 0.000 0.927 164 K CB 0.041 32.387 32.500 -0.256 0.000 0.713 164 K HN 0.089 nan 8.250 nan 0.000 0.443 165 E N 0.794 120.952 120.200 -0.070 0.000 2.072 165 E HA -0.129 4.221 4.350 0.001 0.000 0.191 165 E C 1.993 178.546 176.600 -0.077 0.000 0.985 165 E CA 1.166 57.541 56.400 -0.042 0.000 0.801 165 E CB -0.212 29.479 29.700 -0.015 0.000 0.750 165 E HN 0.342 nan 8.360 nan 0.000 0.452 166 L N 0.612 121.757 121.223 -0.131 0.000 2.012 166 L HA -0.243 4.098 4.340 0.001 0.000 0.210 166 L C 2.138 178.935 176.870 -0.123 0.000 1.073 166 L CA 1.509 56.255 54.840 -0.157 0.000 0.748 166 L CB -0.599 41.307 42.059 -0.255 0.000 0.891 166 L HN 0.201 nan 8.230 nan 0.000 0.431 167 N N -0.198 118.430 118.700 -0.120 0.000 2.166 167 N HA -0.179 4.561 4.740 0.001 0.000 0.186 167 N C 1.451 176.927 175.510 -0.057 0.000 1.019 167 N CA 1.333 54.331 53.050 -0.087 0.000 0.856 167 N CB -0.466 37.970 38.487 -0.085 0.000 0.993 167 N HN 0.296 nan 8.380 nan 0.000 0.426 168 D N 0.673 121.042 120.400 -0.052 0.000 2.178 168 D HA -0.072 4.569 4.640 0.001 0.000 0.201 168 D C 1.302 177.591 176.300 -0.019 0.000 0.980 168 D CA 0.879 54.862 54.000 -0.030 0.000 0.842 168 D CB -0.000 40.788 40.800 -0.020 0.000 0.948 168 D HN 0.152 nan 8.370 nan 0.000 0.472 169 K N -0.348 120.038 120.400 -0.023 0.000 2.487 169 K HA 0.143 4.463 4.320 0.001 0.000 0.192 169 K C 1.100 177.701 176.600 0.001 0.000 1.027 169 K CA 0.507 56.789 56.287 -0.008 0.000 1.054 169 K CB 0.683 33.178 32.500 -0.008 0.000 0.824 169 K HN 0.210 nan 8.250 nan 0.000 0.510 170 G N 1.561 110.356 108.800 -0.009 0.000 2.141 170 G HA2 -0.222 3.738 3.960 0.001 0.000 0.231 170 G HA3 -0.222 3.738 3.960 0.001 0.000 0.231 170 G C 0.065 174.969 174.900 0.008 0.000 0.984 170 G CA -0.327 44.775 45.100 0.005 0.000 0.660 170 G HN 0.270 nan 8.290 nan 0.000 0.525 171 I N 1.583 122.135 120.570 -0.029 0.000 2.307 171 I HA 0.288 4.459 4.170 0.001 0.000 0.289 171 I C 0.709 176.761 176.117 -0.108 0.000 1.021 171 I CA -0.680 60.579 61.300 -0.067 0.000 1.224 171 I CB 1.095 38.994 38.000 -0.167 0.000 1.376 171 I HN -0.043 nan 8.210 nan 0.000 0.470 172 K N 4.310 124.673 120.400 -0.062 0.000 2.319 172 K HA 0.340 4.660 4.320 0.001 0.000 0.265 172 K C 0.130 176.671 176.600 -0.097 0.000 1.000 172 K CA -0.066 56.187 56.287 -0.057 0.000 0.943 172 K CB 0.819 33.312 32.500 -0.011 0.000 0.950 172 K HN 0.658 nan 8.250 nan 0.000 0.485 173 T N -1.391 113.134 114.554 -0.049 0.000 2.900 173 T HA 0.315 4.665 4.350 0.001 0.000 0.295 173 T C -0.964 173.794 174.700 0.098 0.000 1.044 173 T CA -1.008 61.106 62.100 0.023 0.000 0.995 173 T CB 1.813 70.685 68.868 0.007 0.000 1.072 173 T HN 0.577 nan 8.240 nan 0.000 0.473 174 E N 1.665 121.922 120.200 0.096 0.000 2.185 174 E HA 0.206 4.556 4.350 0.001 0.000 0.261 174 E C -0.732 175.647 176.600 -0.368 0.000 0.879 174 E CA -0.540 55.822 56.400 -0.063 0.000 0.756 174 E CB 1.480 31.129 29.700 -0.086 0.000 1.152 174 E HN 0.717 nan 8.360 nan 0.000 0.416 175 Q N 5.828 125.317 119.800 -0.520 0.000 2.348 175 Q HA 0.109 4.449 4.340 0.001 0.000 0.251 175 Q C 0.357 175.942 176.000 -0.692 0.000 1.113 175 Q CA -0.077 55.070 55.803 -1.094 0.000 0.902 175 Q CB 0.589 28.978 28.738 -0.582 0.000 1.333 175 Q HN 0.786 nan 8.270 nan 0.000 0.457 176 L N 2.094 122.875 121.223 -0.738 0.000 2.162 176 L HA 0.013 4.354 4.340 0.001 0.000 0.205 176 L C 0.594 177.121 176.870 -0.571 0.000 1.086 176 L CA 0.740 55.273 54.840 -0.511 0.000 0.778 176 L CB 0.088 41.891 42.059 -0.427 0.000 0.928 176 L HN 0.602 nan 8.230 nan 0.000 0.446 177 Q N -0.257 119.088 119.800 -0.758 0.000 2.418 177 Q HA 0.575 4.915 4.340 0.001 0.000 0.282 177 Q C -1.398 174.201 176.000 -0.669 0.000 1.044 177 Q CA -0.323 54.964 55.803 -0.860 0.000 0.813 177 Q CB 3.474 31.121 28.738 -1.819 0.000 1.428 177 Q HN 0.027 nan 8.270 nan 0.000 0.402 178 L N 1.355 122.375 121.223 -0.338 0.000 2.562 178 L HA 0.595 4.935 4.340 0.001 0.000 0.266 178 L C -1.973 174.968 176.870 0.119 0.000 0.949 178 L CA -0.252 54.545 54.840 -0.071 0.000 0.879 178 L CB 1.866 43.895 42.059 -0.050 0.000 1.278 178 L HN 0.559 nan 8.230 nan 0.000 0.404 179 D N 1.437 122.005 120.400 0.281 0.000 2.609 179 D HA 0.284 4.925 4.640 0.001 0.000 0.239 179 D C -1.256 175.104 176.300 0.100 0.000 1.229 179 D CA -0.081 54.040 54.000 0.202 0.000 0.808 179 D CB 2.841 43.811 40.800 0.282 0.000 1.448 179 D HN 0.407 nan 8.370 nan 0.000 0.433 180 T N 0.234 114.790 114.554 0.003 0.000 2.884 180 T HA 0.573 4.924 4.350 0.001 0.000 0.298 180 T C 0.377 175.024 174.700 -0.089 0.000 0.998 180 T CA 0.185 62.236 62.100 -0.082 0.000 1.124 180 T CB 0.635 69.429 68.868 -0.122 0.000 0.931 180 T HN 0.351 nan 8.240 nan 0.000 0.531 181 A N 4.900 127.647 122.820 -0.122 0.000 2.564 181 A HA 0.423 4.743 4.320 0.001 0.000 0.279 181 A C 1.097 178.629 177.584 -0.088 0.000 1.232 181 A CA -0.231 51.747 52.037 -0.098 0.000 0.950 181 A CB -0.474 18.474 19.000 -0.085 0.000 1.138 181 A HN 1.036 nan 8.150 nan 0.000 0.526 182 M N -2.483 117.004 119.600 -0.189 0.000 2.576 182 M HA -0.295 4.185 4.480 0.001 0.000 0.200 182 M C 0.075 176.384 176.300 0.014 0.000 0.487 182 M CA 1.268 56.461 55.300 -0.178 0.000 0.553 182 M CB -2.224 30.363 32.600 -0.021 0.000 2.042 182 M HN 0.782 nan 8.290 nan 0.000 0.758 183 W N -2.353 118.964 121.300 0.029 0.000 2.303 183 W HA -0.245 4.415 4.660 0.001 0.000 0.267 183 W C 0.261 176.814 176.519 0.056 0.000 1.054 183 W CA 0.809 58.178 57.345 0.039 0.000 0.501 183 W CB -1.528 27.976 29.460 0.074 0.000 2.076 183 W HN 0.584 nan 8.180 nan 0.000 1.317 184 D N -0.466 120.064 120.400 0.216 0.000 2.193 184 D HA 0.400 5.041 4.640 0.001 0.000 0.244 184 D C 1.110 177.463 176.300 0.088 0.000 1.064 184 D CA 0.393 54.481 54.000 0.147 0.000 0.845 184 D CB 1.494 42.359 40.800 0.108 0.000 1.148 184 D HN -0.110 nan 8.370 nan 0.000 0.464 185 T N 2.225 116.826 114.554 0.078 0.000 2.674 185 T HA -0.148 4.203 4.350 0.001 0.000 0.265 185 T C 1.813 176.524 174.700 0.019 0.000 1.039 185 T CA 1.545 63.675 62.100 0.048 0.000 1.150 185 T CB -0.283 68.614 68.868 0.048 0.000 0.864 185 T HN 0.559 nan 8.240 nan 0.000 0.427 186 A N 1.239 124.069 122.820 0.017 0.000 1.898 186 A HA -0.140 4.181 4.320 0.001 0.000 0.216 186 A C 2.298 179.867 177.584 -0.024 0.000 1.181 186 A CA 1.425 53.461 52.037 -0.002 0.000 0.620 186 A CB -0.639 18.363 19.000 0.003 0.000 0.819 186 A HN 0.541 nan 8.150 nan 0.000 0.442 187 Q N -0.690 119.098 119.800 -0.021 0.000 2.084 187 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 187 Q C 2.422 178.363 176.000 -0.098 0.000 0.978 187 Q CA 1.409 57.181 55.803 -0.052 0.000 0.844 187 Q CB -0.365 28.351 28.738 -0.036 0.000 0.898 187 Q HN 0.695 nan 8.270 nan 0.000 0.426 188 A N 1.422 124.198 122.820 -0.074 0.000 1.930 188 A HA -0.203 4.118 4.320 0.001 0.000 0.217 188 A C 2.009 179.512 177.584 -0.134 0.000 1.175 188 A CA 1.465 53.437 52.037 -0.108 0.000 0.627 188 A CB -0.399 18.579 19.000 -0.037 0.000 0.815 188 A HN 0.211 nan 8.150 nan 0.000 0.443 189 K N -0.357 119.996 120.400 -0.079 0.000 2.032 189 K HA -0.237 4.084 4.320 0.001 0.000 0.209 189 K C 1.345 177.881 176.600 -0.106 0.000 1.048 189 K CA 1.947 58.193 56.287 -0.067 0.000 0.927 189 K CB -0.256 32.225 32.500 -0.030 0.000 0.712 189 K HN 0.357 nan 8.250 nan 0.000 0.441 190 D N 0.409 120.739 120.400 -0.116 0.000 2.144 190 D HA -0.143 4.497 4.640 0.001 0.000 0.200 190 D C 1.826 177.982 176.300 -0.240 0.000 0.978 190 D CA 1.065 54.986 54.000 -0.131 0.000 0.833 190 D CB -0.076 40.663 40.800 -0.102 0.000 0.961 190 D HN 0.101 nan 8.370 nan 0.000 0.470 191 K N 0.418 120.601 120.400 -0.363 0.000 2.025 191 K HA -0.070 4.251 4.320 0.001 0.000 0.207 191 K C 1.924 177.935 176.600 -0.980 0.000 1.049 191 K CA 0.848 56.711 56.287 -0.706 0.000 0.933 191 K CB -0.453 31.574 32.500 -0.788 0.000 0.714 191 K HN -0.006 nan 8.250 nan 0.000 0.438 192 M N 1.153 120.374 119.600 -0.631 0.000 2.117 192 M HA -0.147 4.333 4.480 0.001 0.000 0.262 192 M C 1.623 177.818 176.300 -0.175 0.000 1.065 192 M CA 1.839 56.949 55.300 -0.318 0.000 1.114 192 M CB -0.592 31.944 32.600 -0.107 0.000 1.361 192 M HN 0.253 nan 8.290 nan 0.000 0.408 193 D N -0.332 119.981 120.400 -0.146 0.000 2.097 193 D HA -0.128 4.512 4.640 0.001 0.000 0.195 193 D C 1.858 178.131 176.300 -0.044 0.000 0.989 193 D CA 1.730 55.716 54.000 -0.023 0.000 0.827 193 D CB -0.128 40.706 40.800 0.057 0.000 0.966 193 D HN 0.439 nan 8.370 nan 0.000 0.456 194 A N 0.636 123.385 122.820 -0.119 0.000 1.883 194 A HA -0.202 4.119 4.320 0.001 0.000 0.217 194 A C 2.200 179.816 177.584 0.054 0.000 1.186 194 A CA 1.503 53.502 52.037 -0.064 0.000 0.624 194 A CB -1.302 17.613 19.000 -0.141 0.000 0.822 194 A HN 0.376 nan 8.150 nan 0.000 0.444 195 W N -0.138 121.118 121.300 -0.072 0.000 2.363 195 W HA -0.048 4.612 4.660 0.001 0.000 0.296 195 W C 1.949 178.388 176.519 -0.133 0.000 1.212 195 W CA 0.746 58.036 57.345 -0.090 0.000 1.260 195 W CB -1.259 28.149 29.460 -0.087 0.000 1.131 195 W HN 0.275 nan 8.180 nan 0.000 0.530 196 L N -0.035 121.180 121.223 -0.014 0.000 2.465 196 L HA -0.085 4.255 4.340 0.001 0.000 0.224 196 L C 1.797 178.546 176.870 -0.201 0.000 1.145 196 L CA 0.862 55.538 54.840 -0.274 0.000 0.834 196 L CB -0.541 41.032 42.059 -0.810 0.000 0.944 196 L HN -0.203 nan 8.230 nan 0.000 0.451 197 S N -0.846 114.835 115.700 -0.031 0.000 2.540 197 S HA 0.211 4.682 4.470 0.001 0.000 0.218 197 S C 0.871 175.513 174.600 0.070 0.000 0.977 197 S CA 0.013 58.272 58.200 0.097 0.000 0.918 197 S CB 0.511 63.797 63.200 0.143 0.000 0.806 197 S HN 0.426 nan 8.310 nan 0.000 0.496 198 G N 2.365 111.201 108.800 0.060 0.000 2.511 198 G HA2 0.557 4.517 3.960 0.001 0.000 0.316 198 G HA3 0.557 4.517 3.960 0.001 0.000 0.316 198 G C -3.013 171.906 174.900 0.030 0.000 1.210 198 G CA -1.688 43.444 45.100 0.053 0.000 0.969 198 G HN 0.046 nan 8.290 nan 0.000 0.492 199 P HA 0.152 nan 4.420 nan 0.000 0.268 199 P C -0.117 177.178 177.300 -0.008 0.000 1.205 199 P CA 0.039 63.142 63.100 0.006 0.000 0.771 199 P CB 0.299 32.000 31.700 0.001 0.000 0.858 200 N N 0.038 118.733 118.700 -0.009 0.000 2.741 200 N HA -0.259 4.481 4.740 0.001 0.000 0.251 200 N C 0.917 176.410 175.510 -0.030 0.000 1.112 200 N CA 0.561 53.598 53.050 -0.022 0.000 0.750 200 N CB -1.591 36.874 38.487 -0.037 0.000 1.119 200 N HN 0.490 nan 8.380 nan 0.000 0.561 201 A N 1.348 124.158 122.820 -0.016 0.000 2.024 201 A HA -0.261 4.060 4.320 0.001 0.000 0.220 201 A C 2.089 179.663 177.584 -0.017 0.000 1.164 201 A CA 1.787 53.812 52.037 -0.020 0.000 0.643 201 A CB -0.454 18.537 19.000 -0.016 0.000 0.806 201 A HN 0.685 nan 8.150 nan 0.000 0.451 202 N N -0.401 118.296 118.700 -0.005 0.000 2.443 202 N HA -0.149 4.592 4.740 0.001 0.000 0.184 202 N C 0.892 176.405 175.510 0.005 0.000 1.037 202 N CA 1.144 54.198 53.050 0.006 0.000 0.896 202 N CB -0.250 38.245 38.487 0.013 0.000 0.959 202 N HN 0.296 nan 8.380 nan 0.000 0.442 203 K N 0.610 121.003 120.400 -0.012 0.000 2.400 203 K HA 0.226 4.546 4.320 0.001 0.000 0.194 203 K C 0.636 177.226 176.600 -0.015 0.000 1.033 203 K CA -0.187 56.093 56.287 -0.012 0.000 1.021 203 K CB 0.292 32.771 32.500 -0.035 0.000 0.808 203 K HN 0.325 nan 8.250 nan 0.000 0.505 204 I N 1.863 122.415 120.570 -0.029 0.000 2.533 204 I HA -0.063 4.107 4.170 0.001 0.000 0.284 204 I C 1.184 177.309 176.117 0.013 0.000 1.109 204 I CA 0.442 61.722 61.300 -0.032 0.000 1.412 204 I CB 0.561 38.536 38.000 -0.041 0.000 1.396 204 I HN 0.107 nan 8.210 nan 0.000 0.543 205 E N 4.144 124.371 120.200 0.044 0.000 2.364 205 E HA 0.207 4.557 4.350 0.001 0.000 0.203 205 E C -0.560 176.070 176.600 0.050 0.000 0.888 205 E CA 0.332 56.792 56.400 0.100 0.000 0.989 205 E CB 1.095 30.935 29.700 0.233 0.000 0.985 205 E HN 0.387 nan 8.360 nan 0.000 0.499 206 V N 1.551 121.502 119.914 0.061 0.000 2.808 206 V HA 0.256 4.376 4.120 0.001 0.000 0.308 206 V C -0.752 175.402 176.094 0.100 0.000 1.099 206 V CA -0.916 61.418 62.300 0.057 0.000 0.920 206 V CB 2.341 34.227 31.823 0.105 0.000 1.014 206 V HN -0.155 nan 8.190 nan 0.000 0.425 207 V N 5.495 125.469 119.914 0.101 0.000 2.370 207 V HA 0.527 4.648 4.120 0.001 0.000 0.283 207 V C -0.218 175.990 176.094 0.190 0.000 1.023 207 V CA -0.339 62.046 62.300 0.142 0.000 0.857 207 V CB 1.529 33.417 31.823 0.109 0.000 0.985 207 V HN 0.659 nan 8.190 nan 0.000 0.443 208 I N 4.396 125.072 120.570 0.178 0.000 2.362 208 I HA 0.724 4.895 4.170 0.001 0.000 0.289 208 I C 0.284 176.482 176.117 0.136 0.000 0.994 208 I CA -0.377 61.002 61.300 0.133 0.000 1.158 208 I CB 1.678 39.681 38.000 0.005 0.000 1.315 208 I HN 0.675 nan 8.210 nan 0.000 0.451 209 A N 4.618 127.515 122.820 0.128 0.000 2.350 209 A HA 0.451 4.772 4.320 0.001 0.000 0.324 209 A C 0.311 177.956 177.584 0.102 0.000 1.118 209 A CA -0.690 51.415 52.037 0.113 0.000 0.783 209 A CB 0.749 19.817 19.000 0.113 0.000 1.236 209 A HN 0.840 nan 8.150 nan 0.000 0.457 210 N N 0.446 119.204 118.700 0.097 0.000 2.459 210 N HA -0.094 4.647 4.740 0.001 0.000 0.181 210 N C 0.093 175.757 175.510 0.256 0.000 1.046 210 N CA 0.815 53.950 53.050 0.141 0.000 0.904 210 N CB 0.073 38.617 38.487 0.094 0.000 0.964 210 N HN 0.806 nan 8.380 nan 0.000 0.444 211 N N -0.950 117.898 118.700 0.246 0.000 2.732 211 N HA 0.104 4.845 4.740 0.001 0.000 0.259 211 N C -0.562 175.033 175.510 0.141 0.000 1.402 211 N CA -0.525 52.644 53.050 0.197 0.000 0.829 211 N CB 0.762 39.398 38.487 0.249 0.000 1.495 211 N HN -0.358 nan 8.380 nan 0.000 0.511 212 D N 0.257 120.720 120.400 0.104 0.000 2.144 212 D HA 0.030 4.671 4.640 0.001 0.000 0.200 212 D C 1.723 178.079 176.300 0.094 0.000 0.978 212 D CA 1.843 55.896 54.000 0.089 0.000 0.833 212 D CB -0.429 40.420 40.800 0.081 0.000 0.961 212 D HN 0.687 nan 8.370 nan 0.000 0.470 213 A N 0.721 123.612 122.820 0.118 0.000 1.883 213 A HA -0.200 4.121 4.320 0.001 0.000 0.217 213 A C 2.256 179.902 177.584 0.102 0.000 1.186 213 A CA 1.533 53.639 52.037 0.114 0.000 0.624 213 A CB -0.554 18.533 19.000 0.145 0.000 0.822 213 A HN 0.169 nan 8.150 nan 0.000 0.444 214 M N -0.847 118.828 119.600 0.124 0.000 2.200 214 M HA -0.078 4.402 4.480 0.001 0.000 0.265 214 M C 2.556 178.896 176.300 0.066 0.000 1.066 214 M CA 1.179 56.532 55.300 0.088 0.000 1.127 214 M CB -0.426 32.232 32.600 0.096 0.000 1.379 214 M HN 0.484 nan 8.290 nan 0.000 0.420 215 A N 0.570 123.436 122.820 0.075 0.000 1.908 215 A HA -0.197 4.123 4.320 0.001 0.000 0.218 215 A C 2.145 179.748 177.584 0.032 0.000 1.181 215 A CA 1.730 53.800 52.037 0.054 0.000 0.627 215 A CB -0.661 18.369 19.000 0.050 0.000 0.818 215 A HN 0.463 nan 8.150 nan 0.000 0.445 216 M N -0.805 118.817 119.600 0.037 0.000 2.159 216 M HA -0.109 4.371 4.480 0.001 0.000 0.263 216 M C 2.313 178.625 176.300 0.021 0.000 1.063 216 M CA 1.370 56.686 55.300 0.026 0.000 1.110 216 M CB -0.606 32.014 32.600 0.034 0.000 1.374 216 M HN 0.537 nan 8.290 nan 0.000 0.411 217 G N 0.025 108.838 108.800 0.022 0.000 2.418 217 G HA2 -0.141 3.819 3.960 0.001 0.000 0.217 217 G HA3 -0.141 3.819 3.960 0.001 0.000 0.217 217 G C 1.622 176.522 174.900 0.000 0.000 1.158 217 G CA 0.974 46.079 45.100 0.007 0.000 0.771 217 G HN 0.535 nan 8.290 nan 0.000 0.545 218 A N 0.179 123.002 122.820 0.006 0.000 1.902 218 A HA 0.049 4.369 4.320 0.001 0.000 0.217 218 A C 2.603 180.195 177.584 0.013 0.000 1.181 218 A CA 1.823 53.867 52.037 0.012 0.000 0.623 218 A CB -0.680 18.344 19.000 0.040 0.000 0.818 218 A HN 0.263 nan 8.150 nan 0.000 0.443 219 V N 0.194 120.112 119.914 0.007 0.000 2.332 219 V HA -0.310 3.810 4.120 0.001 0.000 0.248 219 V C 2.433 178.534 176.094 0.012 0.000 1.055 219 V CA 2.425 64.725 62.300 0.001 0.000 1.038 219 V CB -0.850 30.969 31.823 -0.007 0.000 0.651 219 V HN 0.659 nan 8.190 nan 0.000 0.450 220 E N 0.108 120.317 120.200 0.014 0.000 2.077 220 E HA -0.183 4.167 4.350 0.001 0.000 0.193 220 E C 2.333 178.955 176.600 0.036 0.000 0.989 220 E CA 1.298 57.709 56.400 0.019 0.000 0.800 220 E CB -0.342 29.366 29.700 0.013 0.000 0.746 220 E HN 0.611 nan 8.360 nan 0.000 0.452 221 A N 1.194 124.038 122.820 0.040 0.000 1.898 221 A HA -0.141 4.179 4.320 0.001 0.000 0.216 221 A C 2.201 179.868 177.584 0.138 0.000 1.181 221 A CA 0.953 53.042 52.037 0.087 0.000 0.620 221 A CB -0.621 18.404 19.000 0.043 0.000 0.819 221 A HN 0.118 nan 8.150 nan 0.000 0.442 222 L N -0.518 120.749 121.223 0.073 0.000 2.042 222 L HA -0.235 4.106 4.340 0.001 0.000 0.210 222 L C 2.647 179.570 176.870 0.088 0.000 1.076 222 L CA 2.032 56.914 54.840 0.071 0.000 0.749 222 L CB -0.419 41.656 42.059 0.025 0.000 0.893 222 L HN 0.478 nan 8.230 nan 0.000 0.432 223 K N 0.330 120.765 120.400 0.058 0.000 2.032 223 K HA -0.219 4.101 4.320 0.001 0.000 0.209 223 K C 2.135 178.762 176.600 0.044 0.000 1.048 223 K CA 1.462 57.775 56.287 0.042 0.000 0.927 223 K CB -0.132 32.383 32.500 0.025 0.000 0.712 223 K HN 0.277 nan 8.250 nan 0.000 0.441 224 A N 0.707 123.558 122.820 0.050 0.000 1.940 224 A HA -0.175 4.146 4.320 0.001 0.000 0.219 224 A C 1.598 179.145 177.584 -0.062 0.000 1.176 224 A CA 1.425 53.456 52.037 -0.009 0.000 0.631 224 A CB -0.690 18.300 19.000 -0.015 0.000 0.814 224 A HN 0.453 nan 8.150 nan 0.000 0.446 225 H N -1.508 117.566 119.070 0.006 0.000 2.533 225 H HA 0.024 4.580 4.556 0.001 0.000 0.271 225 H C 0.403 175.737 175.328 0.011 0.000 1.000 225 H CA 0.447 56.501 56.048 0.010 0.000 1.149 225 H CB 0.032 29.804 29.762 0.016 0.000 1.375 225 H HN 0.546 nan 8.280 nan 0.000 0.582 226 N N 1.415 120.170 118.700 0.092 0.000 2.727 226 N HA -0.168 4.572 4.740 0.001 0.000 0.249 226 N C -0.170 175.381 175.510 0.069 0.000 1.048 226 N CA 0.392 53.479 53.050 0.062 0.000 0.714 226 N CB -0.612 37.900 38.487 0.042 0.000 0.959 226 N HN 0.235 nan 8.380 nan 0.000 0.544 227 K N -0.800 119.646 120.400 0.076 0.000 2.646 227 K HA 0.308 4.628 4.320 0.001 0.000 0.206 227 K C 0.760 177.373 176.600 0.022 0.000 1.069 227 K CA -0.086 56.231 56.287 0.051 0.000 1.067 227 K CB 0.256 32.786 32.500 0.050 0.000 0.807 227 K HN 0.145 nan 8.250 nan 0.000 0.482 228 S N 0.782 116.495 115.700 0.022 0.000 2.507 228 S HA -0.099 4.372 4.470 0.001 0.000 0.235 228 S C 1.819 176.412 174.600 -0.011 0.000 0.988 228 S CA 1.069 59.271 58.200 0.003 0.000 0.944 228 S CB -0.069 63.138 63.200 0.011 0.000 0.762 228 S HN 0.455 nan 8.310 nan 0.000 0.526 229 S N 1.357 117.059 115.700 0.004 0.000 2.442 229 S HA 0.023 4.493 4.470 0.001 0.000 0.236 229 S C 0.641 175.195 174.600 -0.077 0.000 1.007 229 S CA 0.354 58.558 58.200 0.007 0.000 0.965 229 S CB -0.684 62.541 63.200 0.041 0.000 0.773 229 S HN 0.463 nan 8.310 nan 0.000 0.504 230 I N 4.466 124.974 120.570 -0.102 0.000 2.452 230 I HA 0.216 4.387 4.170 0.001 0.000 0.287 230 I C -2.078 173.874 176.117 -0.275 0.000 1.079 230 I CA -2.210 58.976 61.300 -0.191 0.000 1.387 230 I CB 0.656 38.599 38.000 -0.095 0.000 1.404 230 I HN 0.114 nan 8.210 nan 0.000 0.522 231 P HA 0.195 nan 4.420 nan 0.000 0.278 231 P C -0.880 176.218 177.300 -0.338 0.000 1.238 231 P CA -0.171 62.603 63.100 -0.543 0.000 0.794 231 P CB 1.542 32.604 31.700 -1.062 0.000 0.955 232 V N 3.191 122.867 119.914 -0.396 0.000 2.604 232 V HA 0.456 4.576 4.120 0.001 0.000 0.305 232 V C -0.332 175.488 176.094 -0.457 0.000 1.043 232 V CA -0.379 61.782 62.300 -0.232 0.000 0.888 232 V CB 1.284 33.032 31.823 -0.125 0.000 0.995 232 V HN 0.380 nan 8.190 nan 0.000 0.429 233 F N 1.829 121.752 119.950 -0.045 0.000 2.520 233 F HA 0.856 5.384 4.527 0.001 0.000 0.322 233 F C 0.759 176.553 175.800 -0.010 0.000 1.103 233 F CA -0.295 57.683 58.000 -0.037 0.000 0.926 233 F CB 2.389 41.361 39.000 -0.048 0.000 1.154 233 F HN 0.661 nan 8.300 nan 0.000 0.453 234 G N 0.747 109.636 108.800 0.149 0.000 3.211 234 G HA2 0.753 4.713 3.960 0.001 0.000 0.262 234 G HA3 0.753 4.713 3.960 0.001 0.000 0.262 234 G C -1.875 173.080 174.900 0.090 0.000 1.352 234 G CA -0.920 44.245 45.100 0.108 0.000 1.004 234 G HN 0.469 nan 8.290 nan 0.000 0.559 235 V N 0.066 120.020 119.914 0.067 0.000 2.777 235 V HA 0.606 4.727 4.120 0.001 0.000 0.306 235 V C -0.661 175.447 176.094 0.023 0.000 1.112 235 V CA -0.404 61.914 62.300 0.030 0.000 0.917 235 V CB 1.986 33.796 31.823 -0.021 0.000 1.018 235 V HN 0.901 nan 8.190 nan 0.000 0.426 236 D N 2.904 123.331 120.400 0.044 0.000 4.346 236 D HA -0.067 4.574 4.640 0.001 0.000 0.192 236 D C 0.914 177.289 176.300 0.125 0.000 0.394 236 D CA 0.856 54.885 54.000 0.048 0.000 0.626 236 D CB -0.643 40.184 40.800 0.044 0.000 1.619 236 D HN 1.513 nan 8.370 nan 0.000 0.104 237 A N 1.213 124.097 122.820 0.106 0.000 2.739 237 A HA -0.224 4.096 4.320 0.001 0.000 0.296 237 A C 0.423 178.072 177.584 0.110 0.000 1.488 237 A CA 0.992 53.090 52.037 0.102 0.000 0.746 237 A CB -2.379 16.684 19.000 0.104 0.000 1.047 237 A HN 0.400 nan 8.150 nan 0.000 0.477 238 L N -1.330 119.962 121.223 0.115 0.000 2.506 238 L HA 0.050 4.390 4.340 0.001 0.000 0.281 238 L C -0.508 176.404 176.870 0.070 0.000 1.228 238 L CA -1.019 53.883 54.840 0.104 0.000 0.850 238 L CB 0.051 42.170 42.059 0.100 0.000 1.110 238 L HN 0.167 nan 8.230 nan 0.000 0.496 239 P HA -0.225 nan 4.420 nan 0.000 0.216 239 P C 1.130 178.452 177.300 0.036 0.000 1.154 239 P CA 1.309 64.433 63.100 0.040 0.000 0.865 239 P CB 0.043 31.759 31.700 0.028 0.000 0.789 240 E N -0.256 119.966 120.200 0.037 0.000 2.150 240 E HA -0.130 4.221 4.350 0.001 0.000 0.193 240 E C 1.954 178.573 176.600 0.032 0.000 0.985 240 E CA 1.564 57.983 56.400 0.032 0.000 0.814 240 E CB -1.281 28.438 29.700 0.032 0.000 0.752 240 E HN 0.214 nan 8.360 nan 0.000 0.466 241 A N 1.764 124.608 122.820 0.041 0.000 1.930 241 A HA 0.031 4.352 4.320 0.001 0.000 0.215 241 A C 2.440 180.043 177.584 0.031 0.000 1.176 241 A CA 0.617 52.676 52.037 0.036 0.000 0.632 241 A CB -0.621 18.408 19.000 0.049 0.000 0.819 241 A HN 0.174 nan 8.150 nan 0.000 0.445 242 L N -0.621 120.625 121.223 0.039 0.000 2.083 242 L HA -0.195 4.145 4.340 0.001 0.000 0.209 242 L C 3.048 179.936 176.870 0.029 0.000 1.083 242 L CA 0.966 55.829 54.840 0.037 0.000 0.752 242 L CB -0.569 41.515 42.059 0.043 0.000 0.899 242 L HN 0.437 nan 8.230 nan 0.000 0.433 243 A N 0.237 123.072 122.820 0.026 0.000 1.940 243 A HA -0.161 4.159 4.320 0.001 0.000 0.219 243 A C 2.229 179.823 177.584 0.017 0.000 1.176 243 A CA 1.446 53.496 52.037 0.021 0.000 0.631 243 A CB -0.595 18.417 19.000 0.020 0.000 0.814 243 A HN 0.397 nan 8.150 nan 0.000 0.446 244 L N -0.737 120.494 121.223 0.014 0.000 2.240 244 L HA -0.087 4.254 4.340 0.001 0.000 0.211 244 L C 2.396 179.265 176.870 -0.002 0.000 1.106 244 L CA 0.472 55.315 54.840 0.004 0.000 0.793 244 L CB -0.433 41.624 42.059 -0.002 0.000 0.927 244 L HN 0.223 nan 8.230 nan 0.000 0.446 245 V N 0.402 120.319 119.914 0.004 0.000 2.295 245 V HA -0.314 3.806 4.120 0.001 0.000 0.246 245 V C 2.607 178.715 176.094 0.024 0.000 1.049 245 V CA 1.954 64.259 62.300 0.008 0.000 1.024 245 V CB -0.551 31.286 31.823 0.023 0.000 0.648 245 V HN 0.467 nan 8.190 nan 0.000 0.447 246 K N 0.930 121.346 120.400 0.026 0.000 2.063 246 K HA -0.216 4.105 4.320 0.001 0.000 0.208 246 K C 2.244 178.860 176.600 0.026 0.000 1.048 246 K CA 2.056 58.361 56.287 0.029 0.000 0.928 246 K CB -0.260 32.256 32.500 0.026 0.000 0.713 246 K HN 0.611 nan 8.250 nan 0.000 0.442 247 S N -1.225 114.487 115.700 0.020 0.000 2.522 247 S HA 0.098 4.568 4.470 0.001 0.000 0.227 247 S C 1.355 175.967 174.600 0.020 0.000 0.986 247 S CA 0.675 58.886 58.200 0.019 0.000 0.929 247 S CB 0.144 63.352 63.200 0.014 0.000 0.769 247 S HN 0.614 nan 8.310 nan 0.000 0.529 248 G N 0.542 109.354 108.800 0.019 0.000 2.176 248 G HA2 -0.229 3.731 3.960 0.001 0.000 0.253 248 G HA3 -0.229 3.731 3.960 0.001 0.000 0.253 248 G C 0.931 175.830 174.900 -0.002 0.000 0.979 248 G CA 0.128 45.242 45.100 0.022 0.000 0.641 248 G HN 1.214 nan 8.290 nan 0.000 0.530 249 A N -1.159 121.654 122.820 -0.013 0.000 2.066 249 A HA 0.583 4.904 4.320 0.001 0.000 0.218 249 A C 1.046 178.589 177.584 -0.069 0.000 1.157 249 A CA 1.681 53.701 52.037 -0.029 0.000 0.670 249 A CB 0.114 19.105 19.000 -0.015 0.000 0.804 249 A HN 1.273 nan 8.150 nan 0.000 0.453 250 L N -1.738 119.435 121.223 -0.084 0.000 2.356 250 L HA 0.707 5.048 4.340 0.001 0.000 0.277 250 L C 0.925 177.664 176.870 -0.219 0.000 0.996 250 L CA 0.176 54.925 54.840 -0.152 0.000 0.822 250 L CB 1.551 43.554 42.059 -0.093 0.000 1.256 250 L HN 0.065 nan 8.230 nan 0.000 0.413 251 A N 3.366 125.909 122.820 -0.461 0.000 1.970 251 A HA 0.611 4.931 4.320 0.001 0.000 0.216 251 A C 0.861 178.138 177.584 -0.511 0.000 1.170 251 A CA 1.038 52.730 52.037 -0.573 0.000 0.645 251 A CB -0.483 17.878 19.000 -1.065 0.000 0.816 251 A HN 0.955 nan 8.150 nan 0.000 0.447 252 G N -3.402 105.137 108.800 -0.436 0.000 2.489 252 G HA2 0.495 4.456 3.960 0.001 0.000 0.291 252 G HA3 0.495 4.456 3.960 0.001 0.000 0.291 252 G C -0.872 174.067 174.900 0.066 0.000 1.487 252 G CA 0.423 45.493 45.100 -0.049 0.000 0.795 252 G HN 0.491 nan 8.290 nan 0.000 0.513 253 T N -1.945 112.674 114.554 0.107 0.000 2.645 253 T HA 0.723 5.073 4.350 0.001 0.000 0.300 253 T C -1.732 173.029 174.700 0.102 0.000 1.210 253 T CA -0.226 61.935 62.100 0.103 0.000 1.034 253 T CB 1.712 70.623 68.868 0.072 0.000 1.537 253 T HN 1.140 nan 8.240 nan 0.000 0.492 254 V N 2.418 122.384 119.914 0.087 0.000 2.612 254 V HA 0.510 4.631 4.120 0.001 0.000 0.301 254 V C -0.570 175.609 176.094 0.141 0.000 1.059 254 V CA -0.895 61.462 62.300 0.094 0.000 0.886 254 V CB 1.473 33.307 31.823 0.019 0.000 1.007 254 V HN 0.878 nan 8.190 nan 0.000 0.426 255 L N 4.580 125.900 121.223 0.161 0.000 2.534 255 L HA 0.341 4.681 4.340 0.001 0.000 0.271 255 L C 0.222 177.233 176.870 0.236 0.000 1.178 255 L CA 0.849 55.790 54.840 0.168 0.000 0.907 255 L CB 0.227 42.366 42.059 0.133 0.000 1.164 255 L HN 0.734 nan 8.230 nan 0.000 0.482 256 N N 3.416 122.231 118.700 0.192 0.000 2.457 256 N HA 0.110 4.850 4.740 0.001 0.000 0.250 256 N C -1.070 174.551 175.510 0.186 0.000 0.982 256 N CA -0.411 52.691 53.050 0.087 0.000 0.941 256 N CB 0.684 39.083 38.487 -0.147 0.000 1.120 256 N HN 0.544 nan 8.380 nan 0.000 0.505 257 D N 3.408 123.850 120.400 0.071 0.000 2.470 257 D HA 0.204 4.845 4.640 0.001 0.000 0.226 257 D C 0.944 177.326 176.300 0.136 0.000 1.196 257 D CA -0.235 53.825 54.000 0.101 0.000 0.979 257 D CB 0.381 41.202 40.800 0.036 0.000 1.059 257 D HN 0.588 nan 8.370 nan 0.000 0.515 258 A N 4.316 127.242 122.820 0.178 0.000 1.933 258 A HA -0.228 4.092 4.320 0.001 0.000 0.218 258 A C 2.025 179.585 177.584 -0.042 0.000 1.175 258 A CA 0.995 53.031 52.037 -0.003 0.000 0.628 258 A CB -0.198 18.652 19.000 -0.250 0.000 0.814 258 A HN 0.475 nan 8.150 nan 0.000 0.444 259 N N 0.691 119.385 118.700 -0.009 0.000 2.084 259 N HA -0.121 4.620 4.740 0.001 0.000 0.190 259 N C 1.402 176.924 175.510 0.020 0.000 1.030 259 N CA 1.462 54.505 53.050 -0.011 0.000 0.849 259 N CB -0.527 37.965 38.487 0.008 0.000 1.012 259 N HN 0.475 nan 8.380 nan 0.000 0.423 260 N N 1.107 119.844 118.700 0.063 0.000 2.270 260 N HA -0.049 4.692 4.740 0.001 0.000 0.181 260 N C 1.627 177.120 175.510 -0.029 0.000 1.016 260 N CA 0.536 53.667 53.050 0.136 0.000 0.870 260 N CB -0.045 38.581 38.487 0.231 0.000 0.979 260 N HN 0.463 nan 8.380 nan 0.000 0.431 261 Q N 0.533 120.294 119.800 -0.065 0.000 2.079 261 Q HA 0.034 4.374 4.340 0.001 0.000 0.200 261 Q C 2.102 177.980 176.000 -0.202 0.000 0.974 261 Q CA 1.396 57.110 55.803 -0.149 0.000 0.840 261 Q CB -0.086 28.634 28.738 -0.030 0.000 0.898 261 Q HN 0.340 nan 8.270 nan 0.000 0.430 262 A N 1.507 124.240 122.820 -0.146 0.000 1.902 262 A HA -0.238 4.083 4.320 0.001 0.000 0.217 262 A C 2.007 179.502 177.584 -0.149 0.000 1.181 262 A CA 1.669 53.596 52.037 -0.184 0.000 0.623 262 A CB -0.420 18.491 19.000 -0.147 0.000 0.818 262 A HN 0.209 nan 8.150 nan 0.000 0.443 263 K N -0.416 119.943 120.400 -0.068 0.000 2.026 263 K HA -0.067 4.253 4.320 0.001 0.000 0.208 263 K C 2.188 178.769 176.600 -0.031 0.000 1.048 263 K CA 1.183 57.507 56.287 0.061 0.000 0.929 263 K CB -0.328 32.316 32.500 0.239 0.000 0.713 263 K HN 0.359 nan 8.250 nan 0.000 0.439 264 A N 0.561 123.089 122.820 -0.486 0.000 1.902 264 A HA -0.141 4.180 4.320 0.001 0.000 0.217 264 A C 2.184 179.398 177.584 -0.616 0.000 1.181 264 A CA 2.196 53.549 52.037 -1.139 0.000 0.623 264 A CB -1.075 16.880 19.000 -1.741 0.000 0.818 264 A HN 0.432 nan 8.150 nan 0.000 0.443 265 T N -0.820 113.454 114.554 -0.468 0.000 2.684 265 T HA -0.162 4.188 4.350 0.001 0.000 0.267 265 T C 1.629 176.141 174.700 -0.313 0.000 1.036 265 T CA 1.707 63.550 62.100 -0.429 0.000 1.148 265 T CB -0.407 68.079 68.868 -0.637 0.000 0.863 265 T HN 0.477 nan 8.240 nan 0.000 0.436 266 F N 2.209 121.964 119.950 -0.326 0.000 2.113 266 F HA -0.102 4.425 4.527 0.001 0.000 0.297 266 F C 1.972 177.678 175.800 -0.157 0.000 1.103 266 F CA 1.319 59.187 58.000 -0.219 0.000 1.248 266 F CB -0.309 38.595 39.000 -0.161 0.000 0.999 266 F HN 0.036 nan 8.300 nan 0.000 0.475 267 D N 0.412 120.792 120.400 -0.034 0.000 2.117 267 D HA -0.159 4.481 4.640 0.001 0.000 0.197 267 D C 2.264 178.451 176.300 -0.188 0.000 0.987 267 D CA 1.344 55.324 54.000 -0.033 0.000 0.829 267 D CB -0.484 40.459 40.800 0.237 0.000 0.961 267 D HN 0.241 nan 8.370 nan 0.000 0.460 268 L N 0.902 121.971 121.223 -0.258 0.000 2.027 268 L HA -0.037 4.303 4.340 0.001 0.000 0.206 268 L C 2.433 179.097 176.870 -0.343 0.000 1.074 268 L CA 1.303 55.958 54.840 -0.308 0.000 0.745 268 L CB -0.963 40.877 42.059 -0.366 0.000 0.898 268 L HN -0.054 nan 8.230 nan 0.000 0.433 269 A N -0.686 121.919 122.820 -0.360 0.000 1.908 269 A HA -0.279 4.042 4.320 0.001 0.000 0.218 269 A C 2.442 179.809 177.584 -0.361 0.000 1.181 269 A CA 2.092 53.926 52.037 -0.339 0.000 0.627 269 A CB -0.530 18.270 19.000 -0.333 0.000 0.818 269 A HN 0.397 nan 8.150 nan 0.000 0.445 270 K N -0.634 119.470 120.400 -0.494 0.000 2.057 270 K HA -0.168 4.153 4.320 0.001 0.000 0.206 270 K C 1.754 178.200 176.600 -0.257 0.000 1.050 270 K CA 1.400 57.424 56.287 -0.438 0.000 0.935 270 K CB -0.225 31.915 32.500 -0.599 0.000 0.715 270 K HN 0.395 nan 8.250 nan 0.000 0.439 271 N N 1.175 119.739 118.700 -0.226 0.000 2.120 271 N HA -0.152 4.588 4.740 0.001 0.000 0.188 271 N C 1.914 177.329 175.510 -0.157 0.000 1.024 271 N CA 1.157 54.112 53.050 -0.159 0.000 0.852 271 N CB -0.240 38.163 38.487 -0.140 0.000 1.003 271 N HN 0.200 nan 8.380 nan 0.000 0.424 272 L N 0.583 121.684 121.223 -0.202 0.000 2.093 272 L HA -0.070 4.270 4.340 0.001 0.000 0.208 272 L C 2.397 179.196 176.870 -0.119 0.000 1.085 272 L CA 0.999 55.736 54.840 -0.172 0.000 0.755 272 L CB -0.478 41.448 42.059 -0.222 0.000 0.904 272 L HN 0.091 nan 8.230 nan 0.000 0.435 273 A N -0.299 122.441 122.820 -0.134 0.000 1.978 273 A HA -0.227 4.093 4.320 0.001 0.000 0.220 273 A C 1.741 179.279 177.584 -0.076 0.000 1.170 273 A CA 1.964 53.941 52.037 -0.099 0.000 0.636 273 A CB -0.436 18.492 19.000 -0.119 0.000 0.810 273 A HN 0.360 nan 8.150 nan 0.000 0.448 274 D N -1.255 119.094 120.400 -0.085 0.000 2.349 274 D HA 0.244 4.884 4.640 0.001 0.000 0.224 274 D C 1.357 177.628 176.300 -0.048 0.000 1.029 274 D CA 1.037 55.001 54.000 -0.061 0.000 0.879 274 D CB -0.104 40.657 40.800 -0.064 0.000 0.906 274 D HN 0.599 nan 8.370 nan 0.000 0.528 275 G N 1.175 109.945 108.800 -0.051 0.000 2.153 275 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 275 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 275 G C 0.353 175.231 174.900 -0.036 0.000 0.994 275 G CA 0.226 45.304 45.100 -0.036 0.000 0.698 275 G HN 0.313 nan 8.290 nan 0.000 0.521 276 K N -0.037 120.332 120.400 -0.051 0.000 2.132 276 K HA 0.571 4.892 4.320 0.001 0.000 0.241 276 K C 1.139 177.707 176.600 -0.052 0.000 1.000 276 K CA -0.342 55.918 56.287 -0.045 0.000 0.911 276 K CB 0.806 33.277 32.500 -0.049 0.000 1.093 276 K HN 0.271 nan 8.250 nan 0.000 0.460 277 G N -0.055 108.724 108.800 -0.035 0.000 2.432 277 G HA2 0.166 4.126 3.960 0.001 0.000 0.239 277 G HA3 0.166 4.126 3.960 0.001 0.000 0.239 277 G C 0.943 175.796 174.900 -0.077 0.000 1.291 277 G CA 0.149 45.231 45.100 -0.031 0.000 0.863 277 G HN 0.661 nan 8.290 nan 0.000 0.560 278 A N 2.397 125.135 122.820 -0.137 0.000 1.948 278 A HA 0.081 4.402 4.320 0.001 0.000 0.220 278 A C 2.468 179.976 177.584 -0.127 0.000 1.177 278 A CA 2.432 54.308 52.037 -0.269 0.000 0.636 278 A CB -0.297 18.365 19.000 -0.563 0.000 0.815 278 A HN 1.447 nan 8.150 nan 0.000 0.449 279 A N -0.673 122.132 122.820 -0.027 0.000 2.345 279 A HA 0.311 4.631 4.320 0.001 0.000 0.225 279 A C -0.191 177.421 177.584 0.046 0.000 1.243 279 A CA -0.199 51.877 52.037 0.064 0.000 0.875 279 A CB -0.223 18.841 19.000 0.106 0.000 0.929 279 A HN 0.339 nan 8.150 nan 0.000 0.502 280 D N 0.506 120.910 120.400 0.007 0.000 2.531 280 D HA 0.350 4.991 4.640 0.001 0.000 0.239 280 D C 1.377 177.679 176.300 0.004 0.000 1.144 280 D CA 1.854 55.854 54.000 -0.000 0.000 0.869 280 D CB 0.363 41.154 40.800 -0.015 0.000 1.160 280 D HN 0.486 nan 8.370 nan 0.000 0.484 281 G N 1.790 110.589 108.800 -0.003 0.000 2.153 281 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 281 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 281 G C 0.530 175.419 174.900 -0.018 0.000 0.994 281 G CA 0.849 45.943 45.100 -0.010 0.000 0.698 281 G HN 0.847 nan 8.290 nan 0.000 0.521 282 T N -3.613 110.930 114.554 -0.019 0.000 2.907 282 T HA 0.647 4.998 4.350 0.001 0.000 0.290 282 T C 0.568 175.177 174.700 -0.152 0.000 1.066 282 T CA -0.241 61.809 62.100 -0.083 0.000 1.012 282 T CB 1.675 70.569 68.868 0.043 0.000 1.184 282 T HN -0.096 nan 8.240 nan 0.000 0.522 283 N N -0.467 118.024 118.700 -0.348 0.000 2.268 283 N HA 0.167 4.907 4.740 0.001 0.000 0.204 283 N C -0.803 174.527 175.510 -0.300 0.000 1.124 283 N CA -0.271 52.594 53.050 -0.308 0.000 0.838 283 N CB -0.078 38.206 38.487 -0.338 0.000 0.994 283 N HN 0.652 nan 8.380 nan 0.000 0.489 284 W N 1.821 123.111 121.300 -0.017 0.000 2.251 284 W HA 0.150 4.810 4.660 0.000 0.000 0.327 284 W C 0.634 177.150 176.519 -0.005 0.000 1.361 284 W CA -0.578 56.758 57.345 -0.015 0.000 1.234 284 W CB 0.663 30.107 29.460 -0.027 0.000 1.212 284 W HN -0.374 nan 8.180 nan 0.000 0.557 285 K N 4.700 125.255 120.400 0.258 0.000 2.268 285 K HA 0.346 4.667 4.320 0.001 0.000 0.276 285 K C -0.432 176.264 176.600 0.159 0.000 1.080 285 K CA -0.434 55.947 56.287 0.157 0.000 0.910 285 K CB 0.654 33.221 32.500 0.111 0.000 1.163 285 K HN 0.328 nan 8.250 nan 0.000 0.465 286 I N 2.485 123.139 120.570 0.140 0.000 2.325 286 I HA 0.057 4.228 4.170 0.001 0.000 0.291 286 I C -0.054 176.127 176.117 0.108 0.000 1.019 286 I CA -0.407 60.972 61.300 0.131 0.000 1.302 286 I CB 0.888 38.978 38.000 0.150 0.000 1.401 286 I HN 0.490 nan 8.210 nan 0.000 0.485 287 D N 7.400 127.859 120.400 0.099 0.000 2.441 287 D HA 0.116 4.756 4.640 0.001 0.000 0.231 287 D C 0.152 176.494 176.300 0.071 0.000 1.073 287 D CA -0.417 53.629 54.000 0.077 0.000 0.850 287 D CB 0.448 41.291 40.800 0.071 0.000 1.062 287 D HN 0.457 nan 8.370 nan 0.000 0.524 288 N N 4.322 123.055 118.700 0.055 0.000 2.714 288 N HA -0.277 4.464 4.740 0.001 0.000 0.253 288 N C -0.503 175.024 175.510 0.028 0.000 1.024 288 N CA 1.311 54.379 53.050 0.031 0.000 0.726 288 N CB -0.757 37.743 38.487 0.022 0.000 0.908 288 N HN 0.763 nan 8.380 nan 0.000 0.542 289 K N -3.736 116.698 120.400 0.057 0.000 3.446 289 K HA -0.206 4.115 4.320 0.001 0.000 0.312 289 K C -0.723 175.990 176.600 0.190 0.000 1.329 289 K CA 1.227 57.556 56.287 0.070 0.000 0.935 289 K CB -1.798 30.561 32.500 -0.235 0.000 1.281 289 K HN 0.202 nan 8.250 nan 0.000 0.457 290 V N 1.401 121.413 119.914 0.163 0.000 2.588 290 V HA 0.422 4.543 4.120 0.001 0.000 0.304 290 V C 0.089 176.253 176.094 0.116 0.000 1.042 290 V CA -0.912 61.495 62.300 0.178 0.000 0.877 290 V CB 2.206 34.146 31.823 0.194 0.000 0.996 290 V HN -0.007 nan 8.190 nan 0.000 0.425 291 V N 5.548 125.488 119.914 0.043 0.000 2.417 291 V HA 0.572 4.693 4.120 0.001 0.000 0.291 291 V C -0.030 176.047 176.094 -0.030 0.000 1.024 291 V CA -0.692 61.602 62.300 -0.011 0.000 0.861 291 V CB 1.716 33.447 31.823 -0.153 0.000 0.985 291 V HN 0.821 nan 8.190 nan 0.000 0.436 292 R N 3.244 123.759 120.500 0.025 0.000 2.494 292 R HA 0.726 5.067 4.340 0.001 0.000 0.305 292 R C -1.435 174.872 176.300 0.012 0.000 0.959 292 R CA -0.717 55.393 56.100 0.017 0.000 0.864 292 R CB 2.403 32.740 30.300 0.061 0.000 1.159 292 R HN 0.498 nan 8.270 nan 0.000 0.446 293 V N 4.641 124.527 119.914 -0.046 0.000 2.398 293 V HA 0.292 4.413 4.120 0.001 0.000 0.286 293 V C -2.042 173.987 176.094 -0.109 0.000 1.026 293 V CA -2.218 60.061 62.300 -0.035 0.000 0.868 293 V CB 1.595 33.388 31.823 -0.051 0.000 0.982 293 V HN 0.623 nan 8.190 nan 0.000 0.443 294 P HA 0.163 nan 4.420 nan 0.000 0.269 294 P C -1.024 176.242 177.300 -0.058 0.000 1.209 294 P CA 0.078 63.172 63.100 -0.011 0.000 0.776 294 P CB 0.260 31.990 31.700 0.049 0.000 0.876 295 Y N 0.125 120.447 120.300 0.036 0.000 2.354 295 Y HA 0.485 5.035 4.550 0.001 0.000 0.322 295 Y C 0.521 176.442 175.900 0.036 0.000 1.253 295 Y CA -0.211 57.908 58.100 0.031 0.000 1.272 295 Y CB 1.006 39.475 38.460 0.014 0.000 1.255 295 Y HN 0.006 nan 8.280 nan 0.000 0.500 296 V N 1.148 121.197 119.914 0.226 0.000 2.668 296 V HA 0.488 4.608 4.120 0.001 0.000 0.304 296 V C 0.129 176.300 176.094 0.128 0.000 1.071 296 V CA -1.226 61.160 62.300 0.143 0.000 0.894 296 V CB 1.664 33.551 31.823 0.108 0.000 1.008 296 V HN 0.968 nan 8.190 nan 0.000 0.425 297 G N 2.637 111.500 108.800 0.105 0.000 2.491 297 G HA2 0.498 4.459 3.960 0.001 0.000 0.242 297 G HA3 0.498 4.459 3.960 0.001 0.000 0.242 297 G C -0.716 174.249 174.900 0.109 0.000 1.266 297 G CA -0.085 45.077 45.100 0.102 0.000 0.844 297 G HN 0.686 nan 8.290 nan 0.000 0.571 298 V N 3.242 123.227 119.914 0.117 0.000 2.623 298 V HA 0.540 4.660 4.120 0.001 0.000 0.304 298 V C -0.862 175.309 176.094 0.128 0.000 1.054 298 V CA -0.714 61.653 62.300 0.112 0.000 0.882 298 V CB 1.729 33.609 31.823 0.095 0.000 1.002 298 V HN 1.064 nan 8.190 nan 0.000 0.424 299 D N 2.643 123.128 120.400 0.142 0.000 2.895 299 D HA 0.341 4.982 4.640 0.001 0.000 0.320 299 D C 0.552 176.933 176.300 0.136 0.000 1.249 299 D CA -0.765 53.332 54.000 0.163 0.000 0.997 299 D CB 1.174 42.158 40.800 0.307 0.000 1.430 299 D HN 0.136 nan 8.370 nan 0.000 0.558 300 K N -0.850 119.639 120.400 0.148 0.000 2.209 300 K HA -0.081 4.240 4.320 0.001 0.000 0.204 300 K C 0.757 177.410 176.600 0.087 0.000 1.048 300 K CA 1.305 57.655 56.287 0.105 0.000 0.940 300 K CB -0.089 32.475 32.500 0.105 0.000 0.729 300 K HN 0.349 nan 8.250 nan 0.000 0.451 301 D N 0.723 121.182 120.400 0.097 0.000 2.224 301 D HA -0.107 4.534 4.640 0.001 0.000 0.205 301 D C 1.100 177.436 176.300 0.060 0.000 0.965 301 D CA 0.998 55.037 54.000 0.065 0.000 0.852 301 D CB -0.024 40.808 40.800 0.053 0.000 0.947 301 D HN 0.352 nan 8.370 nan 0.000 0.494 302 N N 0.380 119.123 118.700 0.072 0.000 2.200 302 N HA -0.032 4.708 4.740 0.001 0.000 0.224 302 N C 1.438 176.984 175.510 0.060 0.000 1.179 302 N CA -0.213 52.874 53.050 0.062 0.000 0.877 302 N CB -0.214 38.312 38.487 0.066 0.000 1.072 302 N HN -0.004 nan 8.380 nan 0.000 0.519 303 L N 1.025 122.285 121.223 0.062 0.000 2.081 303 L HA 0.012 4.352 4.340 0.001 0.000 0.212 303 L C 2.024 178.922 176.870 0.046 0.000 1.080 303 L CA 1.917 56.791 54.840 0.056 0.000 0.754 303 L CB -0.707 41.384 42.059 0.054 0.000 0.893 303 L HN 0.333 nan 8.230 nan 0.000 0.433 304 A N -2.128 120.716 122.820 0.040 0.000 2.208 304 A HA 0.087 4.408 4.320 0.001 0.000 0.209 304 A C 0.889 178.492 177.584 0.032 0.000 1.161 304 A CA 0.397 52.454 52.037 0.033 0.000 0.782 304 A CB -0.278 18.738 19.000 0.028 0.000 0.816 304 A HN 0.482 nan 8.150 nan 0.000 0.477 305 E N 0.000 120.222 120.200 0.036 0.000 2.725 305 E HA 0.000 4.350 4.350 0.001 0.000 0.291 305 E CA 0.000 56.420 56.400 0.034 0.000 0.976 305 E CB 0.000 29.720 29.700 0.033 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440